C135H140Cl6F6N26O17 — CID 159699160
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(3-oxopiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 159699160) has the molecular formula C135H140Cl6F6N26O17 and a molecular weight of 2725.48 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(3-oxopiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
| Compound Name | 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(3-oxopiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
|---|---|
| PubChem CID | 159699160 |
| Molecular Formula | C135H140Cl6F6N26O17 |
| Molecular Weight | 2725.48 g/mol |
| Exact Mass | 2720.89 |
| IUPAC Name | 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxybutylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(3-oxopiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
| SMILES | COCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N2CCCC2)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCC(O)C1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(CCO)CC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCCCCO)c1cc2cc(Cl)ncc2[nH]1.O=C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1 |
| InChI | InChI=1S/C26H29ClFN5O2.C23H25ClFN5O3.C22H22ClFN4O3.C22H20ClFN4O3.2C21H22ClFN4O3/c27-24-15-18-14-21(30-23(18)16-29-24)25(34)31-22(13-17-3-5-19(28)6-4-17)26(35)33-11-7-20(8-12-33)32-9-1-2-10-32;24-21-13-16-12-18(27-20(16)14-26-21)22(32)28-19(11-15-1-3-17(25)4-2-15)23(33)30-7-5-29(6-8-30)9-10-31;2*23-20-10-14-9-17(26-19(14)11-25-20)21(30)27-18(8-13-3-5-15(24)6-4-13)22(31)28-7-1-2-16(29)12-28;1-30-8-2-7-24-20(28)16(9-13-3-5-15(23)6-4-13)27-21(29)17-10-14-11-19(22)25-12-18(14)26-17;22-19-11-14-10-17(26-18(14)12-25-19)21(30)27-16(20(29)24-7-1-2-8-28)9-13-3-5-15(23)6-4-13/h3-6,14-16,20,22,30H,1-2,7-13H2,(H,31,34);1-4,12-14,19,27,31H,5-11H2,(H,28,32);3-6,9-11,16,18,26,29H,1-2,7-8,12H2,(H,27,30);3-6,9-11,18,26H,1-2,7-8,12H2,(H,27,30);3-6,10-12,16,26H,2,7-9H2,1H3,(H,24,28)(H,27,29);3-6,10-12,16,26,28H,1-2,7-9H2,(H,24,29)(H,27,30)/t22-;19-;16?,18-;18-;2*16-/m000000/s1 |
| InChIKey | MXKBBMDBFBDGJJ-AUTDRCKJSA-N |
| XLogP | 16.62 |
| TPSA | 579.59 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 190 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2725.48 |
| LogP ≤ 5 | 16.62 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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