(2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C277H379Cl2F14N55O35 — CID 167628152

IUPAC(2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCN(C)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCN(CCO)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)CC2CCNCC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2-c2ccccc2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c2ccc(OC)nc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2ccnn2CC)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccc(CN(C)C)o2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccn(C)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C37H51FN8O5.C36H46FN7O4.C35H40ClF3N6O5.C35H53F3N6O5.C34H51F3N6O4.C34H46FN9O4.C33H41ClFN7O4.C33H51FN6O4/c1-6-46-30(16-17-39-46)34(47)42-33(25-10-8-7-9-11-25)36(49)40-29-14-12-26(22-28(29)38)24(2)32(37(50)45-20-18-44(5)19-21-45)41-35(48)31-15-13-27(51-31)23-43(3)4;1-4-31(45)40-32(36(48)43-21-19-42(3)20-22-43)24(2)26-15-16-29(28(37)23-26)39-35(47)33(25-11-7-5-8-12-25)41-34(46)30-17-18-38-44(30)27-13-9-6-10-14-27;1-5-29(46)43-31(33(48)45-16-14-44(3)15-17-45)21(2)22-10-12-27(26(37)18-22)41-32(47)28(19-23-8-6-7-9-25(23)36)42-34(49)35(38,39)24-11-13-30(50-4)40-20-24;1-4-29(46)40-30(33(48)44-18-16-42(3)17-19-44)23(2)25-10-11-28(27(36)22-25)39-32(47)31(24-8-6-5-7-9-24)41-34(49)35(37,38)26-12-14-43(15-13-26)20-21-45;1-5-28(44)39-29(32(46)43-19-17-42(4)18-20-43)22(2)24-11-12-27(26(35)21-24)38-31(45)30(23-9-7-6-8-10-23)40-33(47)34(36,37)25-13-15-41(3)16-14-25;1-5-44-28(13-15-36-44)32(46)39-30(23-9-7-6-8-10-23)33(47)37-26-12-11-24(21-25(26)35)22(2)29(34(48)43-19-17-41(3)18-20-43)38-31(45)27-14-16-42(4)40-27;1-5-29(43)39-30(33(46)41-17-15-40(4)16-18-41)21(3)22-11-12-26(25(35)19-22)37-31(44)27(20-23-9-7-8-10-24(23)34)38-32(45)28-13-14-36-42(28)6-2;1-4-28(41)37-30(33(44)40-18-16-39(3)17-19-40)22(2)25-10-11-27(26(34)21-25)36-32(43)31(24-8-6-5-7-9-24)38-29(42)20-23-12-14-35-15-13-23/h12-17,22,24-25,32-33H,6-11,18-21,23H2,1-5H3,(H,40,49)(H,41,48)(H,42,47);6,9-10,13-18,23-25,32-33H,4-5,7-8,11-12,19-22H2,1-3H3,(H,39,47)(H,40,45)(H,41,46);6-13,18,20-21,28,31H,5,14-17,19H2,1-4H3,(H,41,47)(H,42,49)(H,43,46);10-11,22-24,26,30-31,45H,4-9,12-21H2,1-3H3,(H,39,47)(H,40,46)(H,41,49);11-12,21-23,25,29-30H,5-10,13-20H2,1-4H3,(H,38,45)(H,39,44)(H,40,47);11-16,21-23,29-30H,5-10,17-20H2,1-4H3,(H,37,47)(H,38,45)(H,39,46);7-14,19,21,27,30H,5-6,15-18,20H2,1-4H3,(H,37,44)(H,38,45)(H,39,43);10-11,21-24,30-31,35H,4-9,12-20H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)/t2*24-,32+,33-;21-,28-,31+;23-,30+,31-;2*22-,29+,30-;21-,27-,30+;22-,30+,31-/m00000000/s1
InChIKeyNKEZRAYFDZPHHM-LIXZVVSHSA-N
MW5376.31 g/mol
LogP27.63
Rot. Bonds95

About (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

(2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 167628152) has the molecular formula C277H379Cl2F14N55O35 and a molecular weight of 5376.31 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID167628152
Molecular FormulaC277H379Cl2F14N55O35
Molecular Weight5376.31 g/mol
Exact Mass5371.87
IUPAC Name(2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCN(C)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCN(CCO)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)CC2CCNCC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2-c2ccccc2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c2ccc(OC)nc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2ccnn2CC)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccc(CN(C)C)o2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccn(C)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C37H51FN8O5.C36H46FN7O4.C35H40ClF3N6O5.C35H53F3N6O5.C34H51F3N6O4.C34H46FN9O4.C33H41ClFN7O4.C33H51FN6O4/c1-6-46-30(16-17-39-46)34(47)42-33(25-10-8-7-9-11-25)36(49)40-29-14-12-26(22-28(29)38)24(2)32(37(50)45-20-18-44(5)19-21-45)41-35(48)31-15-13-27(51-31)23-43(3)4;1-4-31(45)40-32(36(48)43-21-19-42(3)20-22-43)24(2)26-15-16-29(28(37)23-26)39-35(47)33(25-11-7-5-8-12-25)41-34(46)30-17-18-38-44(30)27-13-9-6-10-14-27;1-5-29(46)43-31(33(48)45-16-14-44(3)15-17-45)21(2)22-10-12-27(26(37)18-22)41-32(47)28(19-23-8-6-7-9-25(23)36)42-34(49)35(38,39)24-11-13-30(50-4)40-20-24;1-4-29(46)40-30(33(48)44-18-16-42(3)17-19-44)23(2)25-10-11-28(27(36)22-25)39-32(47)31(24-8-6-5-7-9-24)41-34(49)35(37,38)26-12-14-43(15-13-26)20-21-45;1-5-28(44)39-29(32(46)43-19-17-42(4)18-20-43)22(2)24-11-12-27(26(35)21-24)38-31(45)30(23-9-7-6-8-10-23)40-33(47)34(36,37)25-13-15-41(3)16-14-25;1-5-44-28(13-15-36-44)32(46)39-30(23-9-7-6-8-10-23)33(47)37-26-12-11-24(21-25(26)35)22(2)29(34(48)43-19-17-41(3)18-20-43)38-31(45)27-14-16-42(4)40-27;1-5-29(43)39-30(33(46)41-17-15-40(4)16-18-41)21(3)22-11-12-26(25(35)19-22)37-31(44)27(20-23-9-7-8-10-24(23)34)38-32(45)28-13-14-36-42(28)6-2;1-4-28(41)37-30(33(44)40-18-16-39(3)17-19-40)22(2)25-10-11-27(26(34)21-25)36-32(43)31(24-8-6-5-7-9-24)38-29(42)20-23-12-14-35-15-13-23/h12-17,22,24-25,32-33H,6-11,18-21,23H2,1-5H3,(H,40,49)(H,41,48)(H,42,47);6,9-10,13-18,23-25,32-33H,4-5,7-8,11-12,19-22H2,1-3H3,(H,39,47)(H,40,45)(H,41,46);6-13,18,20-21,28,31H,5,14-17,19H2,1-4H3,(H,41,47)(H,42,49)(H,43,46);10-11,22-24,26,30-31,45H,4-9,12-21H2,1-3H3,(H,39,47)(H,40,46)(H,41,49);11-12,21-23,25,29-30H,5-10,13-20H2,1-4H3,(H,38,45)(H,39,44)(H,40,47);11-16,21-23,29-30H,5-10,17-20H2,1-4H3,(H,37,47)(H,38,45)(H,39,46);7-14,19,21,27,30H,5-6,15-18,20H2,1-4H3,(H,37,44)(H,38,45)(H,39,43);10-11,21-24,30-31,35H,4-9,12-20H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)/t2*24-,32+,33-;21-,28-,31+;23-,30+,31-;2*22-,29+,30-;21-,27-,30+;22-,30+,31-/m00000000/s1
InChIKeyNKEZRAYFDZPHHM-LIXZVVSHSA-N
XLogP27.63
TPSA1053.14 Ų
H-Bond Donors26
H-Bond Acceptors58
Rotatable Bonds95
Heavy Atoms383
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005376.31
LogP ≤ 527.63
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1058

Analyze (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 167628152) is (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCN(C)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)C2CCN(CCO)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)CC2CCNCC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2-c2ccccc2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c2ccc(OC)nc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2ccnn2CC)c(F)c1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccc(CN(C)C)o2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2ccn(C)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is NKEZRAYFDZPHHM-LIXZVVSHSA-N. The full InChI is InChI=1S/C37H51FN8O5.C36H46FN7O4.C35H40ClF3N6O5.C35H53F3N6O5.C34H51F3N6O4.C34H46FN9O4.C33H41ClFN7O4.C33H51FN6O4/c1-6-46-30(16-17-39-46)34(47)42-33(25-10-8-7-9-11-25)36(49)40-29-14-12-26(22-28(29)38)24(2)32(37(50)45-20-18-44(5)19-21-45)41-35(48)31-15-13-27(51-31)23-43(3)4;1-4-31(45)40-32(36(48)43-21-19-42(3)20-22-43)24(2)26-15-16-29(28(37)23-26)39-35(47)33(25-11-7-5-8-12-25)41-34(46)30-17-18-38-44(30)27-13-9-6-10-14-27;1-5-29(46)43-31(33(48)45-16-14-44(3)15-17-45)21(2)22-10-12-27(26(37)18-22)41-32(47)28(19-23-8-6-7-9-25(23)36)42-34(49)35(38,39)24-11-13-30(50-4)40-20-24;1-4-29(46)40-30(33(48)44-18-16-42(3)17-19-44)23(2)25-10-11-28(27(36)22-25)39-32(47)31(24-8-6-5-7-9-24)41-34(49)35(37,38)26-12-14-43(15-13-26)20-21-45;1-5-28(44)39-29(32(46)43-19-17-42(4)18-20-43)22(2)24-11-12-27(26(35)21-24)38-31(45)30(23-9-7-6-8-10-23)40-33(47)34(36,37)25-13-15-41(3)16-14-25;1-5-44-28(13-15-36-44)32(46)39-30(23-9-7-6-8-10-23)33(47)37-26-12-11-24(21-25(26)35)22(2)29(34(48)43-19-17-41(3)18-20-43)38-31(45)27-14-16-42(4)40-27;1-5-29(43)39-30(33(46)41-17-15-40(4)16-18-41)21(3)22-11-12-26(25(35)19-22)37-31(44)27(20-23-9-7-8-10-24(23)34)38-32(45)28-13-14-36-42(28)6-2;1-4-28(41)37-30(33(44)40-18-16-39(3)17-19-40)22(2)25-10-11-27(26(34)21-25)36-32(43)31(24-8-6-5-7-9-24)38-29(42)20-23-12-14-35-15-13-23/h12-17,22,24-25,32-33H,6-11,18-21,23H2,1-5H3,(H,40,49)(H,41,48)(H,42,47);6,9-10,13-18,23-25,32-33H,4-5,7-8,11-12,19-22H2,1-3H3,(H,39,47)(H,40,45)(H,41,46);6-13,18,20-21,28,31H,5,14-17,19H2,1-4H3,(H,41,47)(H,42,49)(H,43,46);10-11,22-24,26,30-31,45H,4-9,12-21H2,1-3H3,(H,39,47)(H,40,46)(H,41,49);11-12,21-23,25,29-30H,5-10,13-20H2,1-4H3,(H,38,45)(H,39,44)(H,40,47);11-16,21-23,29-30H,5-10,17-20H2,1-4H3,(H,37,47)(H,38,45)(H,39,46);7-14,19,21,27,30H,5-6,15-18,20H2,1-4H3,(H,37,44)(H,38,45)(H,39,43);10-11,21-24,30-31,35H,4-9,12-20H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)/t2*24-,32+,33-;21-,28-,31+;23-,30+,31-;2*22-,29+,30-;21-,27-,30+;22-,30+,31-/m00000000/s1.
What are the key properties of (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
(2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 5376.31 g/mol, XLogP of 27.63, 95 rotatable bonds, 26 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chlorophenyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]propanamide;N-[(2S)-3-(2-chlorophenyl)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-[1-(2-hydroxyethyl)piperidin-4-yl]acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1-methylpiperidin-4-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-3-[[5-[(dimethylamino)methyl]furan-2-carbonyl]amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-methylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-phenylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-piperidin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 167628152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).