C144H195F8N21O18 — CID 159062612
(2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(3-propan-2-yl-1,2-oxazol-4-yl)butanamide (PubChem CID 159062612) has the molecular formula C144H195F8N21O18 and a molecular weight of 2660.26 g/mol. Its IUPAC name is (2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(3-propan-2-yl-1,2-oxazol-4-yl)butanamide.
| Compound Name | (2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(3-propan-2-yl-1,2-oxazol-4-yl)butanamide |
|---|---|
| PubChem CID | 159062612 |
| Molecular Formula | C144H195F8N21O18 |
| Molecular Weight | 2660.26 g/mol |
| Exact Mass | 2658.49 |
| IUPAC Name | (2S)-5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxobutanamide;(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(5-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-(4-methylcyclohexyl)-4-oxo-4-(3-propan-2-yl-1,2-oxazol-4-yl)butanamide |
| SMILES | CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cncc(OC)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC2CC2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2C(C)C)C2CCC(C)CC2)c(F)c1 |
| InChI | InChI=1S/C37H46F3N5O4.C36H48F3N5O5.C36H51FN6O4.C35H50FN5O5/c1-5-33(47)43-34(36(49)45-17-15-44(4)16-18-45)24(3)27-13-14-31(30(38)20-27)42-35(48)29(26-11-9-23(2)10-12-26)21-32(46)37(39,40)28-8-6-7-25(19-28)22-41;1-6-32(46)42-33(35(48)44-15-13-43(4)14-16-44)23(3)25-11-12-30(29(37)17-25)41-34(47)28(24-9-7-22(2)8-10-24)19-31(45)36(38,39)26-18-27(49-5)21-40-20-26;1-5-33(45)40-34(36(47)42-18-16-41(4)17-19-42)24(3)27-12-13-30(29(37)20-27)39-35(46)28(26-10-6-23(2)7-11-26)21-32(44)31-14-15-38-43(31)22-25-8-9-25;1-7-31(43)38-33(35(45)41-16-14-40(6)15-17-41)23(5)25-12-13-29(28(36)18-25)37-34(44)26(24-10-8-22(4)9-11-24)19-30(42)27-20-46-39-32(27)21(2)3/h6-8,13-14,19-20,23-24,26,29,34H,5,9-12,15-18,21H2,1-4H3,(H,42,48)(H,43,47);11-12,17-18,20-24,28,33H,6-10,13-16,19H2,1-5H3,(H,41,47)(H,42,46);12-15,20,23-26,28,34H,5-11,16-19,21-22H2,1-4H3,(H,39,46)(H,40,45);12-13,18,20-24,26,33H,7-11,14-17,19H2,1-6H3,(H,37,44)(H,38,43)/t23?,24-,26?,29-,34+;22?,23-,24?,28?,33+;23?,24-,26?,28?,34+;22?,23-,24?,26-,33+/m0000/s1 |
| InChIKey | JYQUHFLVAZBTOP-SGRDQSQHSA-N |
| XLogP | 20.96 |
| TPSA | 485.04 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 191 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2660.26 |
| LogP ≤ 5 | 20.96 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 27 |