(2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide

C270H354F11N57O33S — CID 159682373

IUPAC(2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)c2ccnn2CCO)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN2CCCC[C@@H]2C1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)c2cccc3ccccc23)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnc(C(=O)NC)s2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnn3c2CCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2cn(C)cn2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2nc(N)nc(C(F)(F)F)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncc(C#N)c(OC)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C36H41FN6O4.C35H44FN9O4.C35H49FN6O4.C34H45FN8O4.C33H42F4N10O3.C33H45FN6O4.C32H43FN6O5S.C32H45FN6O5/c1-4-34(45)39-31(36(47)42-19-17-41(3)18-20-42)22-24-13-14-30(29(37)21-24)40-35(46)28(23-33(44)32-15-16-38-43(32)5-2)27-12-8-10-25-9-6-7-11-26(25)27;1-4-45-30(12-13-39-45)31(46)20-26(24-8-6-5-7-9-24)32(47)40-28-11-10-23(18-27(28)36)19-29(34(48)44-16-14-43(2)15-17-44)41-35-38-22-25(21-37)33(42-35)49-3;1-3-33(44)38-30(35(46)41-19-18-40-17-9-8-12-26(40)23-41)21-24-13-14-29(28(36)20-24)39-34(45)27(25-10-6-5-7-11-25)22-32(43)31-15-16-37-42(31)4-2;1-4-43-30(12-13-37-43)31(44)20-25(24-8-6-5-7-9-24)32(45)38-27-11-10-23(18-26(27)35)19-28(34(47)42-16-14-40(2)15-17-42)39-33(46)29-21-41(3)22-36-29;1-3-47-26(11-12-39-47)27(48)19-22(21-7-5-4-6-8-21)28(49)40-24-10-9-20(17-23(24)34)18-25(29(50)46-15-13-45(2)14-16-46)41-32-43-30(33(35,36)37)42-31(38)44-32;1-3-31(42)36-28(33(44)39-16-14-38(2)15-17-39)19-22-11-12-27(26(34)18-22)37-32(43)24(23-8-5-4-6-9-23)20-30(41)25-21-35-40-13-7-10-29(25)40;1-4-28(41)36-25(32(44)39-14-12-38(3)13-15-39)17-20-10-11-24(23(33)16-20)37-29(42)22(21-8-6-5-7-9-21)18-26(40)27-19-35-31(45-27)30(43)34-2;1-3-30(42)35-27(32(44)38-15-13-37(2)14-16-38)20-22-9-10-26(25(33)19-22)36-31(43)24(23-7-5-4-6-8-23)21-29(41)28-11-12-34-39(28)17-18-40/h6-16,21,28,31H,4-5,17-20,22-23H2,1-3H3,(H,39,45)(H,40,46);10-13,18,22,24,26,29H,4-9,14-17,19-20H2,1-3H3,(H,40,47)(H,38,41,42);13-16,20,25-27,30H,3-12,17-19,21-23H2,1-2H3,(H,38,44)(H,39,45);10-13,18,21-22,24-25,28H,4-9,14-17,19-20H2,1-3H3,(H,38,45)(H,39,46);9-12,17,21-22,25H,3-8,13-16,18-19H2,1-2H3,(H,40,49)(H3,38,41,42,43,44);11-12,18,21,23-24,28H,3-10,13-17,19-20H2,1-2H3,(H,36,42)(H,37,43);10-11,16,19,21-22,25H,4-9,12-15,17-18H2,1-3H3,(H,34,43)(H,36,41)(H,37,42);9-12,19,23-24,27,40H,3-8,13-18,20-21H2,1-2H3,(H,35,42)(H,36,43)/t28-,31+;26-,29+;26-,27+,30-;25-,28+;22-,25+;24-,28+;22-,25+;24?,27-/m00100001/s1
InChIKeyMVJBYCWLEIUEMS-GIJTUMEDSA-N
MW5167.21 g/mol
LogP29.72
Rot. Bonds97

About (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide

(2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide (PubChem CID 159682373) has the molecular formula C270H354F11N57O33S and a molecular weight of 5167.21 g/mol. Its IUPAC name is (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide
PubChem CID159682373
Molecular FormulaC270H354F11N57O33S
Molecular Weight5167.21 g/mol
Exact Mass5163.73
IUPAC Name(2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)c2ccnn2CCO)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN2CCCC[C@@H]2C1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)c2cccc3ccccc23)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnc(C(=O)NC)s2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnn3c2CCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2cn(C)cn2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2nc(N)nc(C(F)(F)F)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncc(C#N)c(OC)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C36H41FN6O4.C35H44FN9O4.C35H49FN6O4.C34H45FN8O4.C33H42F4N10O3.C33H45FN6O4.C32H43FN6O5S.C32H45FN6O5/c1-4-34(45)39-31(36(47)42-19-17-41(3)18-20-42)22-24-13-14-30(29(37)21-24)40-35(46)28(23-33(44)32-15-16-38-43(32)5-2)27-12-8-10-25-9-6-7-11-26(25)27;1-4-45-30(12-13-39-45)31(46)20-26(24-8-6-5-7-9-24)32(47)40-28-11-10-23(18-27(28)36)19-29(34(48)44-16-14-43(2)15-17-44)41-35-38-22-25(21-37)33(42-35)49-3;1-3-33(44)38-30(35(46)41-19-18-40-17-9-8-12-26(40)23-41)21-24-13-14-29(28(36)20-24)39-34(45)27(25-10-6-5-7-11-25)22-32(43)31-15-16-37-42(31)4-2;1-4-43-30(12-13-37-43)31(44)20-25(24-8-6-5-7-9-24)32(45)38-27-11-10-23(18-26(27)35)19-28(34(47)42-16-14-40(2)15-17-42)39-33(46)29-21-41(3)22-36-29;1-3-47-26(11-12-39-47)27(48)19-22(21-7-5-4-6-8-21)28(49)40-24-10-9-20(17-23(24)34)18-25(29(50)46-15-13-45(2)14-16-46)41-32-43-30(33(35,36)37)42-31(38)44-32;1-3-31(42)36-28(33(44)39-16-14-38(2)15-17-39)19-22-11-12-27(26(34)18-22)37-32(43)24(23-8-5-4-6-9-23)20-30(41)25-21-35-40-13-7-10-29(25)40;1-4-28(41)36-25(32(44)39-14-12-38(3)13-15-39)17-20-10-11-24(23(33)16-20)37-29(42)22(21-8-6-5-7-9-21)18-26(40)27-19-35-31(45-27)30(43)34-2;1-3-30(42)35-27(32(44)38-15-13-37(2)14-16-38)20-22-9-10-26(25(33)19-22)36-31(43)24(23-7-5-4-6-8-23)21-29(41)28-11-12-34-39(28)17-18-40/h6-16,21,28,31H,4-5,17-20,22-23H2,1-3H3,(H,39,45)(H,40,46);10-13,18,22,24,26,29H,4-9,14-17,19-20H2,1-3H3,(H,40,47)(H,38,41,42);13-16,20,25-27,30H,3-12,17-19,21-23H2,1-2H3,(H,38,44)(H,39,45);10-13,18,21-22,24-25,28H,4-9,14-17,19-20H2,1-3H3,(H,38,45)(H,39,46);9-12,17,21-22,25H,3-8,13-16,18-19H2,1-2H3,(H,40,49)(H3,38,41,42,43,44);11-12,18,21,23-24,28H,3-10,13-17,19-20H2,1-2H3,(H,36,42)(H,37,43);10-11,16,19,21-22,25H,4-9,12-15,17-18H2,1-3H3,(H,34,43)(H,36,41)(H,37,42);9-12,19,23-24,27,40H,3-8,13-18,20-21H2,1-2H3,(H,35,42)(H,36,43)/t28-,31+;26-,29+;26-,27+,30-;25-,28+;22-,25+;24-,28+;22-,25+;24?,27-/m00100001/s1
InChIKeyMVJBYCWLEIUEMS-GIJTUMEDSA-N
XLogP29.72
TPSA1084.69 Ų
H-Bond Donors19
H-Bond Acceptors68
Rotatable Bonds97
Heavy Atoms372
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005167.21
LogP ≤ 529.72
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1068

Analyze (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide with MolForge

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Related Compounds

CID 167678654
CID 167678654

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide?
The IUPAC name of (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide (CID 159682373) is (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide?
The canonical SMILES for (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)c2ccnn2CCO)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN2CCCC[C@@H]2C1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)c2cccc3ccccc23)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnc(C(=O)NC)s2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnn3c2CCC3)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)c2cn(C)cn2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2nc(N)nc(C(F)(F)F)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](Nc2ncc(C#N)c(OC)n2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide?
The InChIKey is MVJBYCWLEIUEMS-GIJTUMEDSA-N. The full InChI is InChI=1S/C36H41FN6O4.C35H44FN9O4.C35H49FN6O4.C34H45FN8O4.C33H42F4N10O3.C33H45FN6O4.C32H43FN6O5S.C32H45FN6O5/c1-4-34(45)39-31(36(47)42-19-17-41(3)18-20-42)22-24-13-14-30(29(37)21-24)40-35(46)28(23-33(44)32-15-16-38-43(32)5-2)27-12-8-10-25-9-6-7-11-26(25)27;1-4-45-30(12-13-39-45)31(46)20-26(24-8-6-5-7-9-24)32(47)40-28-11-10-23(18-27(28)36)19-29(34(48)44-16-14-43(2)15-17-44)41-35-38-22-25(21-37)33(42-35)49-3;1-3-33(44)38-30(35(46)41-19-18-40-17-9-8-12-26(40)23-41)21-24-13-14-29(28(36)20-24)39-34(45)27(25-10-6-5-7-11-25)22-32(43)31-15-16-37-42(31)4-2;1-4-43-30(12-13-37-43)31(44)20-25(24-8-6-5-7-9-24)32(45)38-27-11-10-23(18-26(27)35)19-28(34(47)42-16-14-40(2)15-17-42)39-33(46)29-21-41(3)22-36-29;1-3-47-26(11-12-39-47)27(48)19-22(21-7-5-4-6-8-21)28(49)40-24-10-9-20(17-23(24)34)18-25(29(50)46-15-13-45(2)14-16-46)41-32-43-30(33(35,36)37)42-31(38)44-32;1-3-31(42)36-28(33(44)39-16-14-38(2)15-17-39)19-22-11-12-27(26(34)18-22)37-32(43)24(23-8-5-4-6-9-23)20-30(41)25-21-35-40-13-7-10-29(25)40;1-4-28(41)36-25(32(44)39-14-12-38(3)13-15-39)17-20-10-11-24(23(33)16-20)37-29(42)22(21-8-6-5-7-9-21)18-26(40)27-19-35-31(45-27)30(43)34-2;1-3-30(42)35-27(32(44)38-15-13-37(2)14-16-38)20-22-9-10-26(25(33)19-22)36-31(43)24(23-7-5-4-6-8-23)21-29(41)28-11-12-34-39(28)17-18-40/h6-16,21,28,31H,4-5,17-20,22-23H2,1-3H3,(H,39,45)(H,40,46);10-13,18,22,24,26,29H,4-9,14-17,19-20H2,1-3H3,(H,40,47)(H,38,41,42);13-16,20,25-27,30H,3-12,17-19,21-23H2,1-2H3,(H,38,44)(H,39,45);10-13,18,21-22,24-25,28H,4-9,14-17,19-20H2,1-3H3,(H,38,45)(H,39,46);9-12,17,21-22,25H,3-8,13-16,18-19H2,1-2H3,(H,40,49)(H3,38,41,42,43,44);11-12,18,21,23-24,28H,3-10,13-17,19-20H2,1-2H3,(H,36,42)(H,37,43);10-11,16,19,21-22,25H,4-9,12-15,17-18H2,1-3H3,(H,34,43)(H,36,41)(H,37,42);9-12,19,23-24,27,40H,3-8,13-18,20-21H2,1-2H3,(H,35,42)(H,36,43)/t28-,31+;26-,29+;26-,27+,30-;25-,28+;22-,25+;24-,28+;22-,25+;24?,27-/m00100001/s1.
What are the key properties of (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide?
(2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide has a molecular weight of 5167.21 g/mol, XLogP of 29.72, 97 rotatable bonds, 19 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[[4-amino-6-(trifluoromethyl)-1,3,5-triazin-2-yl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-N-[4-[(2R)-2-[(5-cyano-4-methoxypyrimidin-2-yl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-methylimidazole-4-carboxamide;5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[2-(2-hydroxyethyl)pyrazol-3-yl]-4-oxobutanamide;(2S)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-naphthalen-1-yl-4-oxobutanamide is sourced from PubChem (CID 159682373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).