C133H130Cl6F6N24O17 — CID 160819118
N-[(2S)-1-(azetidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclopentyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 160819118) has the molecular formula C133H130Cl6F6N24O17 and a molecular weight of 2663.36 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclopentyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
| Compound Name | N-[(2S)-1-(azetidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclopentyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 160819118 |
| Molecular Formula | C133H130Cl6F6N24O17 |
| Molecular Weight | 2663.36 g/mol |
| Exact Mass | 2658.81 |
| IUPAC Name | N-[(2S)-1-(azetidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(2R)-2-hydroxycyclopentyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
| SMILES | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCCC[C@H]1O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCC[C@H]1O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCC1CCCO1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccco1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CCCC[C@H]1CO)c1cc2cc(Cl)ncc2[nH]1 |
| InChI | InChI=1S/C24H26ClFN4O3.C23H24ClFN4O3.C22H22ClFN4O3.C22H18ClFN4O3.C22H22ClFN4O3.C20H18ClFN4O2/c25-22-11-16-10-20(28-21(16)12-27-22)24(33)30-19(9-14-5-7-17(26)8-6-14)23(32)29-18-4-2-1-3-15(18)13-31;24-21-11-14-10-18(27-19(14)12-26-21)23(32)29-17(9-13-5-7-15(25)8-6-13)22(31)28-16-3-1-2-4-20(16)30;2*23-20-10-14-9-18(27-19(14)12-25-20)22(30)28-17(8-13-3-5-15(24)6-4-13)21(29)26-11-16-2-1-7-31-16;23-20-10-13-9-17(26-18(13)11-25-20)22(31)28-16(8-12-4-6-14(24)7-5-12)21(30)27-15-2-1-3-19(15)29;21-18-10-13-9-15(24-17(13)11-23-18)19(27)25-16(20(28)26-6-1-7-26)8-12-2-4-14(22)5-3-12/h5-8,10-12,15,18-19,28,31H,1-4,9,13H2,(H,29,32)(H,30,33);5-8,10-12,16-17,20,27,30H,1-4,9H2,(H,28,31)(H,29,32);3-6,9-10,12,16-17,27H,1-2,7-8,11H2,(H,26,29)(H,28,30);1-7,9-10,12,17,27H,8,11H2,(H,26,29)(H,28,30);4-7,9-11,15-16,19,26,29H,1-3,8H2,(H,27,30)(H,28,31);2-5,9-11,16,24H,1,6-8H2,(H,25,27)/t15-,18-,19-;16?,17-,20+;16?,17-;17-;15?,16-,19+;16-/m000000/s1 |
| InChIKey | SFHLWEYSLZATRI-SFBWGUIWSA-N |
| XLogP | 18.73 |
| TPSA | 595.55 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 186 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2663.36 |
| LogP ≤ 5 | 18.73 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|