(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide

C275H380F10N48O33 — CID 159495054

IUPAC(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)C[C@H](Cc1cc(F)c(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)cc1F)C(=O)N1CCN(C)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C2(c3ccc(OC)nc3)CC2)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)N1CCN(C)CC1(C)C.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)C[C@H]1C.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(c2cccnc2)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1C[C@H]2C[C@@H]1CN2C.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2(C)C)cc1F)C1CCCCC1
InChIInChI=1S/C36H52FN7O4.C36H46FN7O4.C36H48FN5O5.C34H48F2N6O4.C34H49FN6O4.C33H45F2N5O4.C33H45FN6O4.C33H47FN6O4/c1-5-44-31(16-17-38-44)32(45)22-27(25-10-7-6-8-11-25)33(46)40-29-15-14-24(20-28(29)37)21-30(41-35(48)39-26-12-9-13-26)34(47)43-19-18-42(4)23-36(43,2)3;1-3-34(46)40-31(36(48)43-19-17-42(18-20-43)27-11-8-15-38-24-27)22-25-12-13-30(29(37)21-25)41-35(47)28(26-9-6-5-7-10-26)23-33(45)32-14-16-39-44(32)4-2;1-4-32(44)39-30(35(46)42-18-16-41(2)17-19-42)21-24-10-12-29(28(37)20-24)40-34(45)27(25-8-6-5-7-9-25)22-31(43)36(14-15-36)26-11-13-33(47-3)38-23-26;1-6-29(44)38-30(33(46)41-19-17-40(5)18-20-41)23(4)25-9-7-24(8-10-25)21-28(43)31(26-11-14-34(35,36)15-12-26)39-32(45)27-13-16-37-42(27)22(2)3;1-6-31(43)37-28(33(45)40-18-17-39(5)22-34(40,3)4)20-23-13-14-27(26(35)19-23)38-32(44)25(24-11-9-8-10-12-24)21-30(42)29-15-16-36-41(29)7-2;1-4-25(41)18-24(33(44)39-15-13-38(3)14-16-39)17-23-19-28(35)29(21-27(23)34)37-32(43)26(22-9-7-6-8-10-22)20-31(42)30-11-12-36-40(30)5-2;1-4-31(42)36-28(33(44)39-20-23-17-24(39)19-38(23)3)16-21-11-12-27(26(34)15-21)37-32(43)25(22-9-7-6-8-10-22)18-30(41)29-13-14-35-40(29)5-2;1-5-31(42)36-28(33(44)39-17-16-38(4)21-22(39)3)19-23-12-13-27(26(34)18-23)37-32(43)25(24-10-8-7-9-11-24)20-30(41)29-14-15-35-40(29)6-2/h14-17,20,25-27,30H,5-13,18-19,21-23H2,1-4H3,(H,40,46)(H2,39,41,48);8,11-16,21,24,26,28,31H,3-7,9-10,17-20,22-23H2,1-2H3,(H,40,46)(H,41,47);10-13,20,23,25,27,30H,4-9,14-19,21-22H2,1-3H3,(H,39,44)(H,40,45);7-10,13,16,22-23,26,30-31H,6,11-12,14-15,17-21H2,1-5H3,(H,38,44)(H,39,45);13-16,19,24-25,28H,6-12,17-18,20-22H2,1-5H3,(H,37,43)(H,38,44);11-12,19,21-22,24,26H,4-10,13-18,20H2,1-3H3,(H,37,43);11-15,22-25,28H,4-10,16-20H2,1-3H3,(H,36,42)(H,37,43);12-15,18,22,24-25,28H,5-11,16-17,19-21H2,1-4H3,(H,36,42)(H,37,43)/t27-,30+;28-,31+;27-,30+;23-,30+,31-;25-,28+;24-,26-;23-,24-,25+,28-;22-,25+,28-/m00000011/s1
InChIKeyLYRGQVNHGBHYJA-DTKZXPSKSA-N
MW5076.35 g/mol
LogP34.82
Rot. Bonds99

About (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide

(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 159495054) has the molecular formula C275H380F10N48O33 and a molecular weight of 5076.35 g/mol. Its IUPAC name is (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID159495054
Molecular FormulaC275H380F10N48O33
Molecular Weight5076.35 g/mol
Exact Mass5072.94
IUPAC Name(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)C[C@H](Cc1cc(F)c(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)cc1F)C(=O)N1CCN(C)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C2(c3ccc(OC)nc3)CC2)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)N1CCN(C)CC1(C)C.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)C[C@H]1C.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(c2cccnc2)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1C[C@H]2C[C@@H]1CN2C.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2(C)C)cc1F)C1CCCCC1
InChIInChI=1S/C36H52FN7O4.C36H46FN7O4.C36H48FN5O5.C34H48F2N6O4.C34H49FN6O4.C33H45F2N5O4.C33H45FN6O4.C33H47FN6O4/c1-5-44-31(16-17-38-44)32(45)22-27(25-10-7-6-8-11-25)33(46)40-29-15-14-24(20-28(29)37)21-30(41-35(48)39-26-12-9-13-26)34(47)43-19-18-42(4)23-36(43,2)3;1-3-34(46)40-31(36(48)43-19-17-42(18-20-43)27-11-8-15-38-24-27)22-25-12-13-30(29(37)21-25)41-35(47)28(26-9-6-5-7-10-26)23-33(45)32-14-16-39-44(32)4-2;1-4-32(44)39-30(35(46)42-18-16-41(2)17-19-42)21-24-10-12-29(28(37)20-24)40-34(45)27(25-8-6-5-7-9-25)22-31(43)36(14-15-36)26-11-13-33(47-3)38-23-26;1-6-29(44)38-30(33(46)41-19-17-40(5)18-20-41)23(4)25-9-7-24(8-10-25)21-28(43)31(26-11-14-34(35,36)15-12-26)39-32(45)27-13-16-37-42(27)22(2)3;1-6-31(43)37-28(33(45)40-18-17-39(5)22-34(40,3)4)20-23-13-14-27(26(35)19-23)38-32(44)25(24-11-9-8-10-12-24)21-30(42)29-15-16-36-41(29)7-2;1-4-25(41)18-24(33(44)39-15-13-38(3)14-16-39)17-23-19-28(35)29(21-27(23)34)37-32(43)26(22-9-7-6-8-10-22)20-31(42)30-11-12-36-40(30)5-2;1-4-31(42)36-28(33(44)39-20-23-17-24(39)19-38(23)3)16-21-11-12-27(26(34)15-21)37-32(43)25(22-9-7-6-8-10-22)18-30(41)29-13-14-35-40(29)5-2;1-5-31(42)36-28(33(44)39-17-16-38(4)21-22(39)3)19-23-12-13-27(26(34)18-23)37-32(43)25(24-10-8-7-9-11-24)20-30(41)29-14-15-35-40(29)6-2/h14-17,20,25-27,30H,5-13,18-19,21-23H2,1-4H3,(H,40,46)(H2,39,41,48);8,11-16,21,24,26,28,31H,3-7,9-10,17-20,22-23H2,1-2H3,(H,40,46)(H,41,47);10-13,20,23,25,27,30H,4-9,14-19,21-22H2,1-3H3,(H,39,44)(H,40,45);7-10,13,16,22-23,26,30-31H,6,11-12,14-15,17-21H2,1-5H3,(H,38,44)(H,39,45);13-16,19,24-25,28H,6-12,17-18,20-22H2,1-5H3,(H,37,43)(H,38,44);11-12,19,21-22,24,26H,4-10,13-18,20H2,1-3H3,(H,37,43);11-15,22-25,28H,4-10,16-20H2,1-3H3,(H,36,42)(H,37,43);12-15,18,22,24-25,28H,5-11,16-17,19-21H2,1-4H3,(H,36,42)(H,37,43)/t27-,30+;28-,31+;27-,30+;23-,30+,31-;25-,28+;24-,26-;23-,24-,25+,28-;22-,25+,28-/m00000011/s1
InChIKeyLYRGQVNHGBHYJA-DTKZXPSKSA-N
XLogP34.82
TPSA950.31 Ų
H-Bond Donors16
H-Bond Acceptors57
Rotatable Bonds99
Heavy Atoms366
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005076.35
LogP ≤ 534.82
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1057

Analyze (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 159495054) is (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)C[C@H](Cc1cc(F)c(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)cc1F)C(=O)N1CCN(C)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCC(F)(F)CC2)cc1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)C2(c3ccc(OC)nc3)CC2)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)N1CCN(C)CC1(C)C.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)C[C@H]1C.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(c2cccnc2)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1C[C@H]2C[C@@H]1CN2C.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CCC2)C(=O)N2CCN(C)CC2(C)C)cc1F)C1CCCCC1.
What is the InChIKey of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is LYRGQVNHGBHYJA-DTKZXPSKSA-N. The full InChI is InChI=1S/C36H52FN7O4.C36H46FN7O4.C36H48FN5O5.C34H48F2N6O4.C34H49FN6O4.C33H45F2N5O4.C33H45FN6O4.C33H47FN6O4/c1-5-44-31(16-17-38-44)32(45)22-27(25-10-7-6-8-11-25)33(46)40-29-15-14-24(20-28(29)37)21-30(41-35(48)39-26-12-9-13-26)34(47)43-19-18-42(4)23-36(43,2)3;1-3-34(46)40-31(36(48)43-19-17-42(18-20-43)27-11-8-15-38-24-27)22-25-12-13-30(29(37)21-25)41-35(47)28(26-9-6-5-7-10-26)23-33(45)32-14-16-39-44(32)4-2;1-4-32(44)39-30(35(46)42-18-16-41(2)17-19-42)21-24-10-12-29(28(37)20-24)40-34(45)27(25-8-6-5-7-9-25)22-31(43)36(14-15-36)26-11-13-33(47-3)38-23-26;1-6-29(44)38-30(33(46)41-19-17-40(5)18-20-41)23(4)25-9-7-24(8-10-25)21-28(43)31(26-11-14-34(35,36)15-12-26)39-32(45)27-13-16-37-42(27)22(2)3;1-6-31(43)37-28(33(45)40-18-17-39(5)22-34(40,3)4)20-23-13-14-27(26(35)19-23)38-32(44)25(24-11-9-8-10-12-24)21-30(42)29-15-16-36-41(29)7-2;1-4-25(41)18-24(33(44)39-15-13-38(3)14-16-39)17-23-19-28(35)29(21-27(23)34)37-32(43)26(22-9-7-6-8-10-22)20-31(42)30-11-12-36-40(30)5-2;1-4-31(42)36-28(33(44)39-20-23-17-24(39)19-38(23)3)16-21-11-12-27(26(34)15-21)37-32(43)25(22-9-7-6-8-10-22)18-30(41)29-13-14-35-40(29)5-2;1-5-31(42)36-28(33(44)39-17-16-38(4)21-22(39)3)19-23-12-13-27(26(34)18-23)37-32(43)25(24-10-8-7-9-11-24)20-30(41)29-14-15-35-40(29)6-2/h14-17,20,25-27,30H,5-13,18-19,21-23H2,1-4H3,(H,40,46)(H2,39,41,48);8,11-16,21,24,26,28,31H,3-7,9-10,17-20,22-23H2,1-2H3,(H,40,46)(H,41,47);10-13,20,23,25,27,30H,4-9,14-19,21-22H2,1-3H3,(H,39,44)(H,40,45);7-10,13,16,22-23,26,30-31H,6,11-12,14-15,17-21H2,1-5H3,(H,38,44)(H,39,45);13-16,19,24-25,28H,6-12,17-18,20-22H2,1-5H3,(H,37,43)(H,38,44);11-12,19,21-22,24,26H,4-10,13-18,20H2,1-3H3,(H,37,43);11-15,22-25,28H,4-10,16-20H2,1-3H3,(H,36,42)(H,37,43);12-15,18,22,24-25,28H,5-11,16-17,19-21H2,1-4H3,(H,36,42)(H,37,43)/t27-,30+;28-,31+;27-,30+;23-,30+,31-;25-,28+;24-,26-;23-,24-,25+,28-;22-,25+,28-/m00000011/s1.
What are the key properties of (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide?
(2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 5076.35 g/mol, XLogP of 34.82, 99 rotatable bonds, 16 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2R)-2-(cyclobutylcarbamoylamino)-3-oxo-3-(2,2,4-trimethylpiperazin-1-yl)propyl]-2-fluorophenyl]-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2,5-difluoro-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)-4-oxohexyl]phenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-N-[4-[(2R)-3-[(2R)-2,4-dimethylpiperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2R)-3-oxo-2-(propanoylamino)-3-(2,2,4-trimethylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-[1-(6-methoxy-3-pyridinyl)cyclopropyl]-4-oxobutanamide;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 159495054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).