C148H164Cl6F6N28O19 — CID 159464777
N-[(2S)-1-[4-(acetamidomethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(4-acetamidopiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate;5-chloro-N-[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(3-methoxypropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[methyl(piperidin-4-yl)amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;molecular hydrogen (PubChem CID 159464777) has the molecular formula C148H164Cl6F6N28O19 and a molecular weight of 2965.82 g/mol. Its IUPAC name is N-[(2S)-1-[4-(acetamidomethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(4-acetamidopiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate;5-chloro-N-[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(3-methoxypropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[methyl(piperidin-4-yl)amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;molecular hydrogen.
| Compound Name | N-[(2S)-1-[4-(acetamidomethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(4-acetamidopiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate;5-chloro-N-[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(3-methoxypropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[methyl(piperidin-4-yl)amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;molecular hydrogen |
|---|---|
| PubChem CID | 159464777 |
| Molecular Formula | C148H164Cl6F6N28O19 |
| Molecular Weight | 2965.82 g/mol |
| Exact Mass | 2961.08 |
| IUPAC Name | N-[(2S)-1-[4-(acetamidomethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;N-[(2S)-1-(4-acetamidopiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;tert-butyl 4-[[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-methylamino]piperidine-1-carboxylate;5-chloro-N-[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(3-methoxypropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[methyl(piperidin-4-yl)amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;molecular hydrogen |
| SMILES | CC(=O)NC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CC(=O)NCC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1)C1CCN(C(=O)OC(C)(C)C)CC1.CN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1)C1CCNCC1.COCCCOC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.O=C(N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1.[H][H] |
| InChI | InChI=1S/C28H33ClFN5O4.C26H30ClFN4O4.C25H27ClFN5O3.C24H25ClFN5O3.C23H25ClFN5O2.C22H22ClFN4O3.H2/c1-28(2,3)39-27(38)35-11-9-20(10-12-35)34(4)26(37)22(13-17-5-7-19(30)8-6-17)33-25(36)21-14-18-15-24(29)31-16-23(18)32-21;1-35-11-2-12-36-20-7-9-32(10-8-20)26(34)22(13-17-3-5-19(28)6-4-17)31-25(33)21-14-18-15-24(27)29-16-23(18)30-21;1-15(33)28-13-17-6-8-32(9-7-17)25(35)21(10-16-2-4-19(27)5-3-16)31-24(34)20-11-18-12-23(26)29-14-22(18)30-20;1-14(32)28-18-6-8-31(9-7-18)24(34)20(10-15-2-4-17(26)5-3-15)30-23(33)19-11-16-12-22(25)27-13-21(16)29-19;1-30(17-6-8-26-9-7-17)23(32)19(10-14-2-4-16(25)5-3-14)29-22(31)18-11-15-12-21(24)27-13-20(15)28-18;23-20-11-14-10-17(26-19(14)12-25-20)21(30)27-18(9-13-1-3-15(24)4-2-13)22(31)28-7-5-16(29)6-8-28;/h5-8,14-16,20,22,32H,9-13H2,1-4H3,(H,33,36);3-6,14-16,20,22,30H,2,7-13H2,1H3,(H,31,33);2-5,11-12,14,17,21,30H,6-10,13H2,1H3,(H,28,33)(H,31,34);2-5,11-13,18,20,29H,6-10H2,1H3,(H,28,32)(H,30,33);2-5,11-13,17,19,26,28H,6-10H2,1H3,(H,29,31);1-4,10-12,16,18,26,29H,5-9H2,(H,27,30);1H/t2*22-;21-;20-;19-;18-;/m000001./s1 |
| InChIKey | LVAQWWZHKDLZHS-KPJPZPFOSA-N |
| XLogP | 20.02 |
| TPSA | 607.00 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 207 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2965.82 |
| LogP ≤ 5 | 20.02 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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