(2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide

C279H379F10N55O34 — CID 157208626

IUPAC(2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CC2CCC(C1)N2C.CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(Cc2cccnc2)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CCN(C(C)=O)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(C(C)C)CC1.CCn1nccc1C(=O)CC(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cncn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)n[nH]2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C)no2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C37H48FN7O4.C36H52F3N5O5.C35H44FN9O4.C35H47FN8O4.C35H46FN7O5.C34H47FN6O4.C34H49FN6O4.C33H46FN7O4/c1-3-35(47)41-32(37(49)44-19-17-43(18-20-44)25-27-9-8-15-39-24-27)22-26-12-13-31(30(38)21-26)42-36(48)29(28-10-6-5-7-11-28)23-34(46)33-14-16-40-45(33)4-2;1-5-32(47)41-33(35(49)44-19-17-42(4)18-20-44)23(2)26-11-12-30(29(37)21-26)40-34(48)28(25-9-7-6-8-10-25)22-31(46)36(38,39)27-13-15-43(16-14-27)24(3)45;1-4-45-30(12-13-38-45)31(46)20-26(23-8-6-5-7-9-23)33(47)39-28-11-10-24(18-27(28)36)22(2)32(35(49)44-16-14-43(3)15-17-44)40-34(48)29-19-25(21-37)41-42-29;1-5-44-29(13-14-38-44)31(45)20-26(24-9-7-6-8-10-24)33(46)39-28-12-11-25(19-27(28)36)23(2)32(35(48)43-17-15-41(3)16-18-43)40-34(47)30-21-37-22-42(30)4;1-5-43-29(13-14-37-43)30(44)21-26(24-9-7-6-8-10-24)33(45)38-28-12-11-25(20-27(28)36)23(3)32(35(47)42-17-15-41(4)16-18-42)39-34(46)31-19-22(2)40-48-31;1-4-32(43)37-29(34(45)40-20-24-12-13-25(21-40)39(24)3)18-22-11-14-28(27(35)17-22)38-33(44)26(23-9-7-6-8-10-23)19-31(42)30-15-16-36-41(30)5-2;1-5-32(43)37-29(34(45)40-18-16-39(17-19-40)23(3)4)21-24-12-13-28(27(35)20-24)38-33(44)26(25-10-8-7-9-11-25)22-31(42)30-14-15-36-41(30)6-2;1-3-41-29(13-14-35-41)30(42)21-25(23-7-5-4-6-8-23)31(43)37-27-12-9-22(19-26(27)34)20-28(38-33(45)36-24-10-11-24)32(44)40-17-15-39(2)16-18-40/h8-9,12-16,21,24,28-29,32H,3-7,10-11,17-20,22-23,25H2,1-2H3,(H,41,47)(H,42,48);11-12,21,23,25,27-28,33H,5-10,13-20,22H2,1-4H3,(H,40,48)(H,41,47);10-13,18-19,22-23,26,32H,4-9,14-17,20H2,1-3H3,(H,39,47)(H,40,48)(H,41,42);11-14,19,21-24,26,32H,5-10,15-18,20H2,1-4H3,(H,39,46)(H,40,47);11-14,19-20,23-24,26,32H,5-10,15-18,21H2,1-4H3,(H,38,45)(H,39,46);11,14-17,23-26,29H,4-10,12-13,18-21H2,1-3H3,(H,37,43)(H,38,44);12-15,20,23,25-26,29H,5-11,16-19,21-22H2,1-4H3,(H,37,43)(H,38,44);9,12-14,19,23-25,28H,3-8,10-11,15-18,20-21H2,1-2H3,(H,37,43)(H2,36,38,45)/t29-,32?;23-,28-,33+;22-,26-,32+;23-,26?,32+;23-,26-,32+;24?,25?,26-,29?;26?,29-;25-,28+/m00000010/s1
InChIKeyARQFDVAGTWQDSC-ONIUIOIVSA-N
MW5237.43 g/mol
LogP33.45
Rot. Bonds99

About (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide

(2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 157208626) has the molecular formula C279H379F10N55O34 and a molecular weight of 5237.43 g/mol. Its IUPAC name is (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID157208626
Molecular FormulaC279H379F10N55O34
Molecular Weight5237.43 g/mol
Exact Mass5233.95
IUPAC Name(2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCCC(=O)NC(Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CC2CCC(C1)N2C.CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(Cc2cccnc2)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CCN(C(C)=O)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(C(C)C)CC1.CCn1nccc1C(=O)CC(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cncn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)n[nH]2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C)no2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C37H48FN7O4.C36H52F3N5O5.C35H44FN9O4.C35H47FN8O4.C35H46FN7O5.C34H47FN6O4.C34H49FN6O4.C33H46FN7O4/c1-3-35(47)41-32(37(49)44-19-17-43(18-20-44)25-27-9-8-15-39-24-27)22-26-12-13-31(30(38)21-26)42-36(48)29(28-10-6-5-7-11-28)23-34(46)33-14-16-40-45(33)4-2;1-5-32(47)41-33(35(49)44-19-17-42(4)18-20-44)23(2)26-11-12-30(29(37)21-26)40-34(48)28(25-9-7-6-8-10-25)22-31(46)36(38,39)27-13-15-43(16-14-27)24(3)45;1-4-45-30(12-13-38-45)31(46)20-26(23-8-6-5-7-9-23)33(47)39-28-11-10-24(18-27(28)36)22(2)32(35(49)44-16-14-43(3)15-17-44)40-34(48)29-19-25(21-37)41-42-29;1-5-44-29(13-14-38-44)31(45)20-26(24-9-7-6-8-10-24)33(46)39-28-12-11-25(19-27(28)36)23(2)32(35(48)43-17-15-41(3)16-18-43)40-34(47)30-21-37-22-42(30)4;1-5-43-29(13-14-37-43)30(44)21-26(24-9-7-6-8-10-24)33(45)38-28-12-11-25(20-27(28)36)23(3)32(35(47)42-17-15-41(4)16-18-42)39-34(46)31-19-22(2)40-48-31;1-4-32(43)37-29(34(45)40-20-24-12-13-25(21-40)39(24)3)18-22-11-14-28(27(35)17-22)38-33(44)26(23-9-7-6-8-10-23)19-31(42)30-15-16-36-41(30)5-2;1-5-32(43)37-29(34(45)40-18-16-39(17-19-40)23(3)4)21-24-12-13-28(27(35)20-24)38-33(44)26(25-10-8-7-9-11-25)22-31(42)30-14-15-36-41(30)6-2;1-3-41-29(13-14-35-41)30(42)21-25(23-7-5-4-6-8-23)31(43)37-27-12-9-22(19-26(27)34)20-28(38-33(45)36-24-10-11-24)32(44)40-17-15-39(2)16-18-40/h8-9,12-16,21,24,28-29,32H,3-7,10-11,17-20,22-23,25H2,1-2H3,(H,41,47)(H,42,48);11-12,21,23,25,27-28,33H,5-10,13-20,22H2,1-4H3,(H,40,48)(H,41,47);10-13,18-19,22-23,26,32H,4-9,14-17,20H2,1-3H3,(H,39,47)(H,40,48)(H,41,42);11-14,19,21-24,26,32H,5-10,15-18,20H2,1-4H3,(H,39,46)(H,40,47);11-14,19-20,23-24,26,32H,5-10,15-18,21H2,1-4H3,(H,38,45)(H,39,46);11,14-17,23-26,29H,4-10,12-13,18-21H2,1-3H3,(H,37,43)(H,38,44);12-15,20,23,25-26,29H,5-11,16-19,21-22H2,1-4H3,(H,37,43)(H,38,44);9,12-14,19,23-25,28H,3-8,10-11,15-18,20-21H2,1-2H3,(H,37,43)(H2,36,38,45)/t29-,32?;23-,28-,33+;22-,26-,32+;23-,26?,32+;23-,26-,32+;24?,25?,26-,29?;26?,29-;25-,28+/m00000010/s1
InChIKeyARQFDVAGTWQDSC-ONIUIOIVSA-N
XLogP33.45
TPSA1056.85 Ų
H-Bond Donors18
H-Bond Acceptors62
Rotatable Bonds99
Heavy Atoms378
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005237.43
LogP ≤ 533.45
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1062

Analyze (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 157208626) is (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CC2CCC(C1)N2C.CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(Cc2cccnc2)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)C2CCN(C(C)=O)CC2)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)C(CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCN(C(C)C)CC1.CCn1nccc1C(=O)CC(C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cncn2C)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc(C[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C#N)n[nH]2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.CCn1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cc(C)no2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is ARQFDVAGTWQDSC-ONIUIOIVSA-N. The full InChI is InChI=1S/C37H48FN7O4.C36H52F3N5O5.C35H44FN9O4.C35H47FN8O4.C35H46FN7O5.C34H47FN6O4.C34H49FN6O4.C33H46FN7O4/c1-3-35(47)41-32(37(49)44-19-17-43(18-20-44)25-27-9-8-15-39-24-27)22-26-12-13-31(30(38)21-26)42-36(48)29(28-10-6-5-7-11-28)23-34(46)33-14-16-40-45(33)4-2;1-5-32(47)41-33(35(49)44-19-17-42(4)18-20-44)23(2)26-11-12-30(29(37)21-26)40-34(48)28(25-9-7-6-8-10-25)22-31(46)36(38,39)27-13-15-43(16-14-27)24(3)45;1-4-45-30(12-13-38-45)31(46)20-26(23-8-6-5-7-9-23)33(47)39-28-11-10-24(18-27(28)36)22(2)32(35(49)44-16-14-43(3)15-17-44)40-34(48)29-19-25(21-37)41-42-29;1-5-44-29(13-14-38-44)31(45)20-26(24-9-7-6-8-10-24)33(46)39-28-12-11-25(19-27(28)36)23(2)32(35(48)43-17-15-41(3)16-18-43)40-34(47)30-21-37-22-42(30)4;1-5-43-29(13-14-37-43)30(44)21-26(24-9-7-6-8-10-24)33(45)38-28-12-11-25(20-27(28)36)23(3)32(35(47)42-17-15-41(4)16-18-42)39-34(46)31-19-22(2)40-48-31;1-4-32(43)37-29(34(45)40-20-24-12-13-25(21-40)39(24)3)18-22-11-14-28(27(35)17-22)38-33(44)26(23-9-7-6-8-10-23)19-31(42)30-15-16-36-41(30)5-2;1-5-32(43)37-29(34(45)40-18-16-39(17-19-40)23(3)4)21-24-12-13-28(27(35)20-24)38-33(44)26(25-10-8-7-9-11-25)22-31(42)30-14-15-36-41(30)6-2;1-3-41-29(13-14-35-41)30(42)21-25(23-7-5-4-6-8-23)31(43)37-27-12-9-22(19-26(27)34)20-28(38-33(45)36-24-10-11-24)32(44)40-17-15-39(2)16-18-40/h8-9,12-16,21,24,28-29,32H,3-7,10-11,17-20,22-23,25H2,1-2H3,(H,41,47)(H,42,48);11-12,21,23,25,27-28,33H,5-10,13-20,22H2,1-4H3,(H,40,48)(H,41,47);10-13,18-19,22-23,26,32H,4-9,14-17,20H2,1-3H3,(H,39,47)(H,40,48)(H,41,42);11-14,19,21-24,26,32H,5-10,15-18,20H2,1-4H3,(H,39,46)(H,40,47);11-14,19-20,23-24,26,32H,5-10,15-18,21H2,1-4H3,(H,38,45)(H,39,46);11,14-17,23-26,29H,4-10,12-13,18-21H2,1-3H3,(H,37,43)(H,38,44);12-15,20,23,25-26,29H,5-11,16-19,21-22H2,1-4H3,(H,37,43)(H,38,44);9,12-14,19,23-25,28H,3-8,10-11,15-18,20-21H2,1-2H3,(H,37,43)(H2,36,38,45)/t29-,32?;23-,28-,33+;22-,26-,32+;23-,26?,32+;23-,26-,32+;24?,25?,26-,29?;26?,29-;25-,28+/m00000010/s1.
What are the key properties of (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide?
(2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 5237.43 g/mol, XLogP of 33.45, 99 rotatable bonds, 18 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1-acetylpiperidin-4-yl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;3-cyano-N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1H-pyrazole-5-carboxamide;(2S)-2-cyclohexyl-N-[4-[(2R)-2-(cyclopropylcarbamoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-4-(2-ethylpyrazol-3-yl)-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-propan-2-ylpiperazin-1-yl)propyl]phenyl]-4-oxobutanamide;(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[3-oxo-2-(propanoylamino)-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]phenyl]-4-oxobutanamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methylimidazole-4-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 157208626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).