A1CRV
Summary
| Name: | (3P)-3-{3-[(1R,5S,6s)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl}-5-chloro-4-(trifluoromethyl)aniline |
| Formula: | C25 H25 Cl F4 N4 |
| Formal charge: | 0 |
| Formula weight: | 492.939 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3P)-3-{3-[(1R,5S,6s)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl}-5-chloro-4-(trifluoromethyl)aniline |
| OpenEye OEToolkits | 3.1.0.0 | 3-[3-[(1~{S},5~{R})-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoranyl-4-propan-2-yl-pyrrolo[3,2-c]pyridin-6-yl]-5-chloranyl-4-(trifluoromethyl)aniline |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)c1c(Cl)cc(N)cc1c1nc(c2c(c1F)n(cc2C1C2CNCC21)C1CC1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C25H25ClF4N4/c1-10(2)22-19-16(18-14-7-32-8-15(14)18)9-34(12-3-4-12)24(19)21(27)23(33-22)13-5-11(31)6-17(26)20(13)25(28,29)30/h5-6,9-10,12,14-15,18,32H,3-4,7-8,31H2,1-2H3/t14-,15+,18+ |
| InChIKey | InChI | 1.06 | CUGJNGMDBQQOIA-HWWDLCQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1nc(c(F)c2n(cc(C3[C@@H]4CNC[C@H]34)c12)C5CC5)c6cc(N)cc(Cl)c6C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)c1nc(c(F)c2n(cc(C3[CH]4CNC[CH]34)c12)C5CC5)c6cc(N)cc(Cl)c6C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)c1c2c(cn(c2c(c(n1)c3cc(cc(c3C(F)(F)F)Cl)N)F)C4CC4)C5[C@H]6[C@@H]5CNC6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)c1c2c(cn(c2c(c(n1)c3cc(cc(c3C(F)(F)F)Cl)N)F)C4CC4)C5C6C5CNC6 |
