C141H135Cl6F5N24O21 — CID 159926518
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylic acid;[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate (PubChem CID 159926518) has the molecular formula C141H135Cl6F5N24O21 and a molecular weight of 2809.49 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylic acid;[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate.
| Compound Name | 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylic acid;[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate |
|---|---|
| PubChem CID | 159926518 |
| Molecular Formula | C141H135Cl6F5N24O21 |
| Molecular Weight | 2809.49 g/mol |
| Exact Mass | 2804.83 |
| IUPAC Name | 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylic acid;1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylic acid;[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl] acetate |
| SMILES | CC(=O)OC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.COc1ccc2[nH]cc(CCNC(=O)c3cc4cc(Cl)ncc4[nH]3)c2c1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)O)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(OCc2ccccc2)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCC(C(=O)O)C1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCCC1C(=O)O)c1cc2cc(Cl)ncc2[nH]1 |
| InChI | InChI=1S/C29H28ClFN4O3.C24H24ClFN4O4.3C23H22ClFN4O4.C19H17ClN4O2/c30-27-16-21-15-24(33-26(21)17-32-27)28(36)34-25(14-19-6-8-22(31)9-7-19)29(37)35-12-10-23(11-13-35)38-18-20-4-2-1-3-5-20;1-14(31)34-18-6-8-30(9-7-18)24(33)20(10-15-2-4-17(26)5-3-15)29-23(32)19-11-16-12-22(25)27-13-21(16)28-19;24-20-11-15-10-17(27-19(15)12-26-20)21(30)28-18(9-13-1-3-16(25)4-2-13)22(31)29-7-5-14(6-8-29)23(32)33;24-20-10-15-9-17(27-19(15)11-26-20)21(30)28-18(8-13-3-5-16(25)6-4-13)22(31)29-7-1-2-14(12-29)23(32)33;24-20-11-14-10-16(27-18(14)12-26-20)21(30)28-17(9-13-4-6-15(25)7-5-13)22(31)29-8-2-1-3-19(29)23(32)33;1-26-13-2-3-15-14(8-13)11(9-22-15)4-5-21-19(25)16-6-12-7-18(20)23-10-17(12)24-16/h1-9,15-17,23,25,33H,10-14,18H2,(H,34,36);2-5,11-13,18,20,28H,6-10H2,1H3,(H,29,32);1-4,10-12,14,18,27H,5-9H2,(H,28,30)(H,32,33);3-6,9-11,14,18,27H,1-2,7-8,12H2,(H,28,30)(H,32,33);4-7,10-12,17,19,27H,1-3,8-9H2,(H,28,30)(H,32,33);2-3,6-10,22,24H,4-5H2,1H3,(H,21,25)/t25-;20-;18-;14?,18-;17-,19?;/m00000./s1 |
| InChIKey | NZBRQHUJKHSSKF-LRVRMULXSA-N |
| XLogP | 21.04 |
| TPSA | 620.68 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2809.49 |
| LogP ≤ 5 | 21.04 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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