C118H118BrClF4N22O12 — CID 159907523
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(2-chloro-2-methylcyclopropyl)propan-1-one;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[(2R)-2-(2-methylphenyl)cyclopropyl]ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 159907523) has the molecular formula C118H118BrClF4N22O12 and a molecular weight of 2227.73 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(2-chloro-2-methylcyclopropyl)propan-1-one;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[(2R)-2-(2-methylphenyl)cyclopropyl]ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.
| Compound Name | (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(2-chloro-2-methylcyclopropyl)propan-1-one;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[(2R)-2-(2-methylphenyl)cyclopropyl]ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 159907523 |
| Molecular Formula | C118H118BrClF4N22O12 |
| Molecular Weight | 2227.73 g/mol |
| Exact Mass | 2224.81 |
| IUPAC Name | (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(2-chloro-2-methylcyclopropyl)propan-1-one;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[(2R)-2-(2-methylphenyl)cyclopropyl]ethanone;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-4-fluoro-N-(4-phenylbutyl)pyrrolidine-2-carboxamide |
| SMILES | CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCCCc2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CC2C[C@H]2c2ccccc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)CCC2CC2(C)Cl)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(-c3cnc(C)nc3)cc12 |
| InChI | InChI=1S/C32H32FN5O3.C32H34FN5O3.C27H23BrFN7O3.C27H29ClFN5O3/c1-18-6-4-5-7-25(18)26-11-22(26)12-30(40)29-13-24(33)16-37(29)31(41)17-38-28-9-8-21(23-14-34-20(3)35-15-23)10-27(28)32(36-38)19(2)39;1-21(39)28-19-37(29-12-11-24(14-27(28)29)25-16-35-22(2)36-17-25)20-31(40)38-18-26(33)15-30(38)32(41)34-13-7-6-10-23-8-4-3-5-9-23;1-13(37)25-18-7-15(17-10-30-14(2)31-11-17)3-5-20(18)35(34-25)12-24(38)36-21-8-16(21)9-22(36)27(39)33-23-6-4-19(29)26(28)32-23;1-15(35)26-21-8-17(18-11-30-16(2)31-12-18)4-6-22(21)34(32-26)14-25(37)33-13-20(29)9-23(33)24(36)7-5-19-10-27(19,3)28/h4-10,14-15,22,24,26,29H,11-13,16-17H2,1-3H3;3-5,8-9,11-12,14,16-17,19,26,30H,6-7,10,13,15,18,20H2,1-2H3,(H,34,41);3-7,10-11,16,21-22H,8-9,12H2,1-2H3,(H,32,33,39);4,6,8,11-12,19-20,23H,5,7,9-10,13-14H2,1-3H3/t22?,24-,26-,29+;26-,30+;16-,21-,22+;19?,20-,23+,27?/m1111/s1 |
| InChIKey | NWTMIZXURQWVFO-KLZMYNJRSA-N |
| XLogP | 17.94 |
| TPSA | 416.26 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 158 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2227.73 |
| LogP ≤ 5 | 17.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|