N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

C272H360F14N58O37S3 — CID 167688891

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CC(F)(F)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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(=O)c2ccc(NS(C)(=O)=O)nc2)C2CCCCCC2)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)C23CC(C2)C3)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2-c2ccc(=O)[nH]c2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)cs2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1ccc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnsc3)C(=O)N3CCN(C)CC3)cc2F)C2CCC(C)CC2)cn1
InChIInChI=1S/C37H45FN10O5.C36H44F3N7O5S.C35H43FN8O4S.C35H48FN7O7S.C34H49FN8O4.C33H46F3N5O4.C32H46FN7O4.C30H39F3N6O4/c1-3-47-30(13-15-40-47)34(50)44-33(25-7-5-4-6-8-25)36(52)42-28-11-9-24(21-27(28)38)22-29(37(53)46-19-17-45(2)18-20-46)43-35(51)31-14-16-41-48(31)26-10-12-32(49)39-23-26;1-21-5-7-23(8-6-21)31(44-35(50)36(38,39)26-10-12-29(51-4)40-19-26)33(48)42-28-11-9-24(17-27(28)37)22(2)30(43-32(47)25-18-41-52-20-25)34(49)46-15-13-45(3)14-16-46;1-4-44-28(12-13-38-44)32(45)41-31(24-8-6-5-7-9-24)34(47)39-27-11-10-25(19-26(27)36)22(2)30(35(48)43-16-14-42(3)15-17-43)40-33(46)29-18-23(20-37)21-49-29;1-5-29(44)39-30(35(48)43-18-16-42(3)17-19-43)22(2)24-12-14-27(26(36)20-24)38-33(46)31(23-10-8-6-7-9-11-23)40-34(47)32(45)25-13-15-28(37-21-25)41-51(4,49)50;1-4-43-28(15-16-36-43)31(44)39-30(23-9-6-5-7-10-23)32(45)38-27-14-13-24(21-26(27)35)22(2)29(40-34(47)37-25-11-8-12-25)33(46)42-19-17-41(3)18-20-42;1-4-26(42)38-27(30(44)41-14-12-40(3)13-15-41)20(2)23-10-11-25(24(34)16-23)37-29(43)28(22-8-6-5-7-9-22)39-31(45)33(35,36)32-17-21(18-32)19-32;1-5-28(41)35-26(32(44)39-17-15-38(4)16-18-39)20-22-9-12-25(24(33)19-22)36-31(43)29(23-10-7-21(3)8-11-23)37-30(42)27-13-14-34-40(27)6-2;1-4-24(40)36-25(29(43)38-16-30(32,33)17-38)18(3)20-11-12-22(21(31)15-20)35-28(42)26(19-9-7-6-8-10-19)37-27(41)23-13-14-34-39(23)5-2/h9-16,21,23,25,29,33H,3-8,17-20,22H2,1-2H3,(H,39,49)(H,42,52)(H,43,51)(H,44,50);9-12,17-23,30-31H,5-8,13-16H2,1-4H3,(H,42,48)(H,43,47)(H,44,50);10-13,18-19,21-22,24,30-31H,4-9,14-17H2,1-3H3,(H,39,47)(H,40,46)(H,41,45);12-15,20-23,30-31H,5-11,16-19H2,1-4H3,(H,37,41)(H,38,46)(H,39,44)(H,40,47);13-16,21-23,25,29-30H,4-12,17-20H2,1-3H3,(H,38,45)(H,39,44)(H2,37,40,47);10-11,16,20-22,27-28H,4-9,12-15,17-19H2,1-3H3,(H,37,43)(H,38,42)(H,39,45);9,12-14,19,21,23,26,29H,5-8,10-11,15-18,20H2,1-4H3,(H,35,41)(H,36,43)(H,37,42);11-15,18-19,25-26H,4-10,16-17H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t29-,33+;21?,22-,23?,30+,31-;2*22-,30+,31-;22-,29+,30-;20-,21?,27+,28-,32?;21?,23?,26-,29+;18-,25+,26-/m10000010/s1
InChIKeyWPYAUMYBIYXALP-QBRHJTMRSA-N
MW5396.41 g/mol
LogP27.51
Rot. Bonds92

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 167688891) has the molecular formula C272H360F14N58O37S3 and a molecular weight of 5396.41 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID167688891
Molecular FormulaC272H360F14N58O37S3
Molecular Weight5396.41 g/mol
Exact Mass5392.70
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CC(F)(F)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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(=O)c2ccc(NS(C)(=O)=O)nc2)C2CCCCCC2)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)C23CC(C2)C3)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2-c2ccc(=O)[nH]c2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)cs2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1ccc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnsc3)C(=O)N3CCN(C)CC3)cc2F)C2CCC(C)CC2)cn1
InChIInChI=1S/C37H45FN10O5.C36H44F3N7O5S.C35H43FN8O4S.C35H48FN7O7S.C34H49FN8O4.C33H46F3N5O4.C32H46FN7O4.C30H39F3N6O4/c1-3-47-30(13-15-40-47)34(50)44-33(25-7-5-4-6-8-25)36(52)42-28-11-9-24(21-27(28)38)22-29(37(53)46-19-17-45(2)18-20-46)43-35(51)31-14-16-41-48(31)26-10-12-32(49)39-23-26;1-21-5-7-23(8-6-21)31(44-35(50)36(38,39)26-10-12-29(51-4)40-19-26)33(48)42-28-11-9-24(17-27(28)37)22(2)30(43-32(47)25-18-41-52-20-25)34(49)46-15-13-45(3)14-16-46;1-4-44-28(12-13-38-44)32(45)41-31(24-8-6-5-7-9-24)34(47)39-27-11-10-25(19-26(27)36)22(2)30(35(48)43-16-14-42(3)15-17-43)40-33(46)29-18-23(20-37)21-49-29;1-5-29(44)39-30(35(48)43-18-16-42(3)17-19-43)22(2)24-12-14-27(26(36)20-24)38-33(46)31(23-10-8-6-7-9-11-23)40-34(47)32(45)25-13-15-28(37-21-25)41-51(4,49)50;1-4-43-28(15-16-36-43)31(44)39-30(23-9-6-5-7-10-23)32(45)38-27-14-13-24(21-26(27)35)22(2)29(40-34(47)37-25-11-8-12-25)33(46)42-19-17-41(3)18-20-42;1-4-26(42)38-27(30(44)41-14-12-40(3)13-15-41)20(2)23-10-11-25(24(34)16-23)37-29(43)28(22-8-6-5-7-9-22)39-31(45)33(35,36)32-17-21(18-32)19-32;1-5-28(41)35-26(32(44)39-17-15-38(4)16-18-39)20-22-9-12-25(24(33)19-22)36-31(43)29(23-10-7-21(3)8-11-23)37-30(42)27-13-14-34-40(27)6-2;1-4-24(40)36-25(29(43)38-16-30(32,33)17-38)18(3)20-11-12-22(21(31)15-20)35-28(42)26(19-9-7-6-8-10-19)37-27(41)23-13-14-34-39(23)5-2/h9-16,21,23,25,29,33H,3-8,17-20,22H2,1-2H3,(H,39,49)(H,42,52)(H,43,51)(H,44,50);9-12,17-23,30-31H,5-8,13-16H2,1-4H3,(H,42,48)(H,43,47)(H,44,50);10-13,18-19,21-22,24,30-31H,4-9,14-17H2,1-3H3,(H,39,47)(H,40,46)(H,41,45);12-15,20-23,30-31H,5-11,16-19H2,1-4H3,(H,37,41)(H,38,46)(H,39,44)(H,40,47);13-16,21-23,25,29-30H,4-12,17-20H2,1-3H3,(H,38,45)(H,39,44)(H2,37,40,47);10-11,16,20-22,27-28H,4-9,12-15,17-19H2,1-3H3,(H,37,43)(H,38,42)(H,39,45);9,12-14,19,21,23,26,29H,5-8,10-11,15-18,20H2,1-4H3,(H,35,41)(H,36,43)(H,37,42);11-15,18-19,25-26H,4-10,16-17H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t29-,33+;21?,22-,23?,30+,31-;2*22-,30+,31-;22-,29+,30-;20-,21?,27+,28-,32?;21?,23?,26-,29+;18-,25+,26-/m10000010/s1
InChIKeyWPYAUMYBIYXALP-QBRHJTMRSA-N
XLogP27.51
TPSA1170.30 Ų
H-Bond Donors27
H-Bond Acceptors62
Rotatable Bonds92
Heavy Atoms384
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005396.41
LogP ≤ 527.51
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1062

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide (CID 167688891) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CC(F)(F)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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(=O)c2ccc(NS(C)(=O)=O)nc2)C2CCCCCC2)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)C23CC(C2)C3)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1)C(=O)N1CCN(C)CC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2ccnn2-c2ccc(=O)[nH]c2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)cs2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.COc1ccc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnsc3)C(=O)N3CCN(C)CC3)cc2F)C2CCC(C)CC2)cn1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is WPYAUMYBIYXALP-QBRHJTMRSA-N. The full InChI is InChI=1S/C37H45FN10O5.C36H44F3N7O5S.C35H43FN8O4S.C35H48FN7O7S.C34H49FN8O4.C33H46F3N5O4.C32H46FN7O4.C30H39F3N6O4/c1-3-47-30(13-15-40-47)34(50)44-33(25-7-5-4-6-8-25)36(52)42-28-11-9-24(21-27(28)38)22-29(37(53)46-19-17-45(2)18-20-46)43-35(51)31-14-16-41-48(31)26-10-12-32(49)39-23-26;1-21-5-7-23(8-6-21)31(44-35(50)36(38,39)26-10-12-29(51-4)40-19-26)33(48)42-28-11-9-24(17-27(28)37)22(2)30(43-32(47)25-18-41-52-20-25)34(49)46-15-13-45(3)14-16-46;1-4-44-28(12-13-38-44)32(45)41-31(24-8-6-5-7-9-24)34(47)39-27-11-10-25(19-26(27)36)22(2)30(35(48)43-16-14-42(3)15-17-43)40-33(46)29-18-23(20-37)21-49-29;1-5-29(44)39-30(35(48)43-18-16-42(3)17-19-43)22(2)24-12-14-27(26(36)20-24)38-33(46)31(23-10-8-6-7-9-11-23)40-34(47)32(45)25-13-15-28(37-21-25)41-51(4,49)50;1-4-43-28(15-16-36-43)31(44)39-30(23-9-6-5-7-10-23)32(45)38-27-14-13-24(21-26(27)35)22(2)29(40-34(47)37-25-11-8-12-25)33(46)42-19-17-41(3)18-20-42;1-4-26(42)38-27(30(44)41-14-12-40(3)13-15-41)20(2)23-10-11-25(24(34)16-23)37-29(43)28(22-8-6-5-7-9-22)39-31(45)33(35,36)32-17-21(18-32)19-32;1-5-28(41)35-26(32(44)39-17-15-38(4)16-18-39)20-22-9-12-25(24(33)19-22)36-31(43)29(23-10-7-21(3)8-11-23)37-30(42)27-13-14-34-40(27)6-2;1-4-24(40)36-25(29(43)38-16-30(32,33)17-38)18(3)20-11-12-22(21(31)15-20)35-28(42)26(19-9-7-6-8-10-19)37-27(41)23-13-14-34-39(23)5-2/h9-16,21,23,25,29,33H,3-8,17-20,22H2,1-2H3,(H,39,49)(H,42,52)(H,43,51)(H,44,50);9-12,17-23,30-31H,5-8,13-16H2,1-4H3,(H,42,48)(H,43,47)(H,44,50);10-13,18-19,21-22,24,30-31H,4-9,14-17H2,1-3H3,(H,39,47)(H,40,46)(H,41,45);12-15,20-23,30-31H,5-11,16-19H2,1-4H3,(H,37,41)(H,38,46)(H,39,44)(H,40,47);13-16,21-23,25,29-30H,4-12,17-20H2,1-3H3,(H,38,45)(H,39,44)(H2,37,40,47);10-11,16,20-22,27-28H,4-9,12-15,17-19H2,1-3H3,(H,37,43)(H,38,42)(H,39,45);9,12-14,19,21,23,26,29H,5-8,10-11,15-18,20H2,1-4H3,(H,35,41)(H,36,43)(H,37,42);11-15,18-19,25-26H,4-10,16-17H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t29-,33+;21?,22-,23?,30+,31-;2*22-,30+,31-;22-,29+,30-;20-,21?,27+,28-,32?;21?,23?,26-,29+;18-,25+,26-/m10000010/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 5396.41 g/mol, XLogP of 27.51, 92 rotatable bonds, 27 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(1-bicyclo[1.1.1]pentanyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-2-[4-[(2S,3R)-3-[(4-cyanothiophene-2-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-2-[4-[(2S,3R)-3-(cyclobutylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-[6-(methanesulfonamido)-3-pyridinyl]-2-oxoacetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-[[2-(6-oxo-1H-pyridin-3-yl)pyrazole-3-carbonyl]amino]propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide;2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167688891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).