N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C329H446F14N64O46 — CID 167629537

IUPACN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(C)(C)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(=O)n(C)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccncc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C2(c3ccccc3)CC2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)Cc2ccc(OC)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCO)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2coc3c2C(=O)NCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2n[nH]c3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2nn(C)c3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2noc3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H46FN5O4.C35H48FN5O4.C33H43F3N6O5.C33H47FN8O4.C33H43FN6O6.C33H45FN6O5.C32H41F3N6O4.C32H45FN8O4.C32H44FN7O5.C31H44FN7O5/c1-3-30(42)37-29(33(44)41-20-18-40(2)19-21-41)23-24-14-15-28(27(36)22-24)38-32(43)31(25-10-6-4-7-11-25)39-34(45)35(16-17-35)26-12-8-5-9-13-26;1-5-30(42)37-29(33(44)41-20-18-40(4)19-21-41)23-24-16-17-28(27(36)22-24)38-32(43)31(25-12-8-6-9-13-25)39-34(45)35(2,3)26-14-10-7-11-15-26;1-4-27(43)37-26(31(46)42-16-14-40(2)15-17-42)19-21-10-12-25(24(34)18-21)38-30(45)29(22-8-6-5-7-9-22)39-32(47)33(35,36)23-11-13-28(44)41(3)20-23;1-4-28(43)36-26(33(46)42-16-14-40(2)15-17-42)19-21-10-11-25(24(34)18-21)37-31(44)29(22-8-6-5-7-9-22)38-32(45)30-23-20-35-13-12-27(23)41(3)39-30;1-3-27(41)36-25(33(45)40-15-13-39(2)14-16-40)18-20-9-10-24(23(34)17-20)37-32(44)29(21-7-5-4-6-8-21)38-30(42)22-19-46-26-11-12-35-31(43)28(22)26;1-4-28(41)36-27(33(44)40-16-14-39(2)15-17-40)19-22-10-12-26(25(34)18-22)37-32(43)31(24-8-6-5-7-9-24)38-29(42)20-23-11-13-30(45-3)35-21-23;1-3-27(42)37-26(30(44)41-17-15-40(2)16-18-41)20-21-9-10-25(24(33)19-21)38-29(43)28(22-7-5-4-6-8-22)39-31(45)32(34,35)23-11-13-36-14-12-23;1-3-27(42)35-26(32(45)41-15-13-40(2)14-16-41)18-20-9-10-25(23(33)17-20)36-30(43)28(21-7-5-4-6-8-21)37-31(44)29-22-19-34-12-11-24(22)38-39-29;1-3-27(41)35-25(32(44)40-15-13-39(2)14-16-40)18-20-9-10-24(23(33)17-20)36-30(42)28(21-7-5-4-6-8-21)37-31(43)29-22-19-34-12-11-26(22)45-38-29;1-3-27(41)34-25(31(44)38-15-13-37(2)14-16-38)20-21-9-10-24(23(32)19-21)35-30(43)28(22-7-5-4-6-8-22)36-29(42)26-11-12-33-39(26)17-18-40/h5,8-9,12-15,22,25,29,31H,3-4,6-7,10-11,16-21,23H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);7,10-11,14-17,22,25,29,31H,5-6,8-9,12-13,18-21,23H2,1-4H3,(H,37,42)(H,38,43)(H,39,45);10-13,18,20,22,26,29H,4-9,14-17,19H2,1-3H3,(H,37,43)(H,38,45)(H,39,47);10-11,18,22,26,29,35H,4-9,12-17,19-20H2,1-3H3,(H,36,43)(H,37,44)(H,38,45);9-10,17,19,21,25,29H,3-8,11-16,18H2,1-2H3,(H,35,43)(H,36,41)(H,37,44)(H,38,42);10-13,18,21,24,27,31H,4-9,14-17,19-20H2,1-3H3,(H,36,41)(H,37,43)(H,38,42);9-14,19,22,26,28H,3-8,15-18,20H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);9-10,17,21,26,28,34H,3-8,11-16,18-19H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,39);9-10,17,21,25,28,34H,3-8,11-16,18-19H2,1-2H3,(H,35,41)(H,36,42)(H,37,43);9-12,19,22,25,28,40H,3-8,13-18,20H2,1-2H3,(H,34,41)(H,35,43)(H,36,42)/t2*29-,31+;2*26-,29+;25-,29+;27-,31+;2*26-,28+;2*25-,28+/m1111111111/s1
InChIKeyNPBWDHDFPMUMHD-RYHCRXEKSA-N
MW6299.56 g/mol
LogP25.46
Rot. Bonds108

About N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 167629537) has the molecular formula C329H446F14N64O46 and a molecular weight of 6299.56 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
PubChem CID167629537
Molecular FormulaC329H446F14N64O46
Molecular Weight6299.56 g/mol
Exact Mass6295.43
IUPAC NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(C)(C)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(=O)n(C)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccncc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C2(c3ccccc3)CC2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)Cc2ccc(OC)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCO)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2coc3c2C(=O)NCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2n[nH]c3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2nn(C)c3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2noc3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C35H46FN5O4.C35H48FN5O4.C33H43F3N6O5.C33H47FN8O4.C33H43FN6O6.C33H45FN6O5.C32H41F3N6O4.C32H45FN8O4.C32H44FN7O5.C31H44FN7O5/c1-3-30(42)37-29(33(44)41-20-18-40(2)19-21-41)23-24-14-15-28(27(36)22-24)38-32(43)31(25-10-6-4-7-11-25)39-34(45)35(16-17-35)26-12-8-5-9-13-26;1-5-30(42)37-29(33(44)41-20-18-40(4)19-21-41)23-24-16-17-28(27(36)22-24)38-32(43)31(25-12-8-6-9-13-25)39-34(45)35(2,3)26-14-10-7-11-15-26;1-4-27(43)37-26(31(46)42-16-14-40(2)15-17-42)19-21-10-12-25(24(34)18-21)38-30(45)29(22-8-6-5-7-9-22)39-32(47)33(35,36)23-11-13-28(44)41(3)20-23;1-4-28(43)36-26(33(46)42-16-14-40(2)15-17-42)19-21-10-11-25(24(34)18-21)37-31(44)29(22-8-6-5-7-9-22)38-32(45)30-23-20-35-13-12-27(23)41(3)39-30;1-3-27(41)36-25(33(45)40-15-13-39(2)14-16-40)18-20-9-10-24(23(34)17-20)37-32(44)29(21-7-5-4-6-8-21)38-30(42)22-19-46-26-11-12-35-31(43)28(22)26;1-4-28(41)36-27(33(44)40-16-14-39(2)15-17-40)19-22-10-12-26(25(34)18-22)37-32(43)31(24-8-6-5-7-9-24)38-29(42)20-23-11-13-30(45-3)35-21-23;1-3-27(42)37-26(30(44)41-17-15-40(2)16-18-41)20-21-9-10-25(24(33)19-21)38-29(43)28(22-7-5-4-6-8-22)39-31(45)32(34,35)23-11-13-36-14-12-23;1-3-27(42)35-26(32(45)41-15-13-40(2)14-16-41)18-20-9-10-25(23(33)17-20)36-30(43)28(21-7-5-4-6-8-21)37-31(44)29-22-19-34-12-11-24(22)38-39-29;1-3-27(41)35-25(32(44)40-15-13-39(2)14-16-40)18-20-9-10-24(23(33)17-20)36-30(42)28(21-7-5-4-6-8-21)37-31(43)29-22-19-34-12-11-26(22)45-38-29;1-3-27(41)34-25(31(44)38-15-13-37(2)14-16-38)20-21-9-10-24(23(32)19-21)35-30(43)28(22-7-5-4-6-8-22)36-29(42)26-11-12-33-39(26)17-18-40/h5,8-9,12-15,22,25,29,31H,3-4,6-7,10-11,16-21,23H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);7,10-11,14-17,22,25,29,31H,5-6,8-9,12-13,18-21,23H2,1-4H3,(H,37,42)(H,38,43)(H,39,45);10-13,18,20,22,26,29H,4-9,14-17,19H2,1-3H3,(H,37,43)(H,38,45)(H,39,47);10-11,18,22,26,29,35H,4-9,12-17,19-20H2,1-3H3,(H,36,43)(H,37,44)(H,38,45);9-10,17,19,21,25,29H,3-8,11-16,18H2,1-2H3,(H,35,43)(H,36,41)(H,37,44)(H,38,42);10-13,18,21,24,27,31H,4-9,14-17,19-20H2,1-3H3,(H,36,41)(H,37,43)(H,38,42);9-14,19,22,26,28H,3-8,15-18,20H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);9-10,17,21,26,28,34H,3-8,11-16,18-19H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,39);9-10,17,21,25,28,34H,3-8,11-16,18-19H2,1-2H3,(H,35,41)(H,36,42)(H,37,43);9-12,19,22,25,28,40H,3-8,13-18,20H2,1-2H3,(H,34,41)(H,35,43)(H,36,42)/t2*29-,31+;2*26-,29+;25-,29+;27-,31+;2*26-,28+;2*25-,28+/m1111111111/s1
InChIKeyNPBWDHDFPMUMHD-RYHCRXEKSA-N
XLogP25.46
TPSA1354.42 Ų
H-Bond Donors36
H-Bond Acceptors68
Rotatable Bonds108
Heavy Atoms453
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006299.56
LogP ≤ 525.46
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1068

Analyze N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 167629537) is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(C)(C)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(=O)n(C)c2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccncc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C2(c3ccccc3)CC2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)Cc2ccc(OC)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCO)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2coc3c2C(=O)NCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2n[nH]c3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2nn(C)c3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2noc3c2CNCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is NPBWDHDFPMUMHD-RYHCRXEKSA-N. The full InChI is InChI=1S/C35H46FN5O4.C35H48FN5O4.C33H43F3N6O5.C33H47FN8O4.C33H43FN6O6.C33H45FN6O5.C32H41F3N6O4.C32H45FN8O4.C32H44FN7O5.C31H44FN7O5/c1-3-30(42)37-29(33(44)41-20-18-40(2)19-21-41)23-24-14-15-28(27(36)22-24)38-32(43)31(25-10-6-4-7-11-25)39-34(45)35(16-17-35)26-12-8-5-9-13-26;1-5-30(42)37-29(33(44)41-20-18-40(4)19-21-41)23-24-16-17-28(27(36)22-24)38-32(43)31(25-12-8-6-9-13-25)39-34(45)35(2,3)26-14-10-7-11-15-26;1-4-27(43)37-26(31(46)42-16-14-40(2)15-17-42)19-21-10-12-25(24(34)18-21)38-30(45)29(22-8-6-5-7-9-22)39-32(47)33(35,36)23-11-13-28(44)41(3)20-23;1-4-28(43)36-26(33(46)42-16-14-40(2)15-17-42)19-21-10-11-25(24(34)18-21)37-31(44)29(22-8-6-5-7-9-22)38-32(45)30-23-20-35-13-12-27(23)41(3)39-30;1-3-27(41)36-25(33(45)40-15-13-39(2)14-16-40)18-20-9-10-24(23(34)17-20)37-32(44)29(21-7-5-4-6-8-21)38-30(42)22-19-46-26-11-12-35-31(43)28(22)26;1-4-28(41)36-27(33(44)40-16-14-39(2)15-17-40)19-22-10-12-26(25(34)18-22)37-32(43)31(24-8-6-5-7-9-24)38-29(42)20-23-11-13-30(45-3)35-21-23;1-3-27(42)37-26(30(44)41-17-15-40(2)16-18-41)20-21-9-10-25(24(33)19-21)38-29(43)28(22-7-5-4-6-8-22)39-31(45)32(34,35)23-11-13-36-14-12-23;1-3-27(42)35-26(32(45)41-15-13-40(2)14-16-41)18-20-9-10-25(23(33)17-20)36-30(43)28(21-7-5-4-6-8-21)37-31(44)29-22-19-34-12-11-24(22)38-39-29;1-3-27(41)35-25(32(44)40-15-13-39(2)14-16-40)18-20-9-10-24(23(33)17-20)36-30(42)28(21-7-5-4-6-8-21)37-31(43)29-22-19-34-12-11-26(22)45-38-29;1-3-27(41)34-25(31(44)38-15-13-37(2)14-16-38)20-21-9-10-24(23(32)19-21)35-30(43)28(22-7-5-4-6-8-22)36-29(42)26-11-12-33-39(26)17-18-40/h5,8-9,12-15,22,25,29,31H,3-4,6-7,10-11,16-21,23H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);7,10-11,14-17,22,25,29,31H,5-6,8-9,12-13,18-21,23H2,1-4H3,(H,37,42)(H,38,43)(H,39,45);10-13,18,20,22,26,29H,4-9,14-17,19H2,1-3H3,(H,37,43)(H,38,45)(H,39,47);10-11,18,22,26,29,35H,4-9,12-17,19-20H2,1-3H3,(H,36,43)(H,37,44)(H,38,45);9-10,17,19,21,25,29H,3-8,11-16,18H2,1-2H3,(H,35,43)(H,36,41)(H,37,44)(H,38,42);10-13,18,21,24,27,31H,4-9,14-17,19-20H2,1-3H3,(H,36,41)(H,37,43)(H,38,42);9-14,19,22,26,28H,3-8,15-18,20H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);9-10,17,21,26,28,34H,3-8,11-16,18-19H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,39);9-10,17,21,25,28,34H,3-8,11-16,18-19H2,1-2H3,(H,35,41)(H,36,42)(H,37,43);9-12,19,22,25,28,40H,3-8,13-18,20H2,1-2H3,(H,34,41)(H,35,43)(H,36,42)/t2*29-,31+;2*26-,29+;25-,29+;27-,31+;2*26-,28+;2*25-,28+/m1111111111/s1.
What are the key properties of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 6299.56 g/mol, XLogP of 25.46, 108 rotatable bonds, 36 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methyl-6-oxo-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-(2-hydroxyethyl)pyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methyl-2-phenylpropanamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4-oxo-6,7-dihydro-5H-furo[3,2-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-phenylcyclopropane-1-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 167629537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).