C144H195F7N28O19 — CID 167614355
(3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide;2-cyclopropyl-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxamide (PubChem CID 167614355) has the molecular formula C144H195F7N28O19 and a molecular weight of 2755.31 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide;2-cyclopropyl-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxamide.
| Compound Name | (3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide;2-cyclopropyl-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxamide |
|---|---|
| PubChem CID | 167614355 |
| Molecular Formula | C144H195F7N28O19 |
| Molecular Weight | 2755.31 g/mol |
| Exact Mass | 2753.50 |
| IUPAC Name | (3S)-3-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]butanamide;2-cyclopropyl-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide;N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxamide |
| SMILES | CC1CCC([C@H](NC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3ccnn3C3CC3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)C(F)(F)c2ccc(OC)nc2)[C@@H](C)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C(C)c2ccc(F)cc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2conc2C2(C)COC2)C2CCC(C)CC2)c(F)c1 |
| InChI | InChI=1S/C38H52FN9O4.C36H49F3N6O5.C35H45F2N7O4.C35H49FN6O6/c1-23(2)47-31(14-16-40-47)35(49)44-34(26-8-6-24(3)7-9-26)37(51)42-30-13-10-27(22-29(30)39)25(4)33(38(52)46-20-18-45(5)19-21-46)43-36(50)32-15-17-41-48(32)28-11-12-28;1-6-29(46)42-32(34(48)45-18-16-44(4)17-19-45)23(3)25-12-14-28(27(37)20-25)41-33(47)31(22(2)24-10-8-7-9-11-24)43-35(49)36(38,39)26-13-15-30(50-5)40-21-26;1-7-30(45)40-32(35(48)43-18-16-42(6)17-19-43)23(5)25-10-13-28(27(37)20-25)39-34(47)31(22(4)24-8-11-26(36)12-9-24)41-33(46)29-14-15-38-44(29)21(2)3;1-6-28(43)38-29(34(46)42-15-13-41(5)14-16-42)22(3)24-11-12-27(26(36)17-24)37-33(45)30(23-9-7-21(2)8-10-23)39-32(44)25-18-48-40-31(25)35(4)19-47-20-35/h10,13-17,22-26,28,33-34H,6-9,11-12,18-21H2,1-5H3,(H,42,51)(H,43,50)(H,44,49);12-15,20-24,31-32H,6-11,16-19H2,1-5H3,(H,41,47)(H,42,46)(H,43,49);8-15,20-23,31-32H,7,16-19H2,1-6H3,(H,39,47)(H,40,45)(H,41,46);11-12,17-18,21-23,29-30H,6-10,13-16,19-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t24?,25-,26?,33+,34-;22-,23-,31?,32+;22?,23-,31?,32+;21?,22-,23?,29+,30-/m0000/s1 |
| InChIKey | LNFPGBBEHRXHED-KFDAKHDNSA-N |
| XLogP | 16.30 |
| TPSA | 554.24 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2755.31 |
| LogP ≤ 5 | 16.30 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 31 |