A1CSD
Summary
| Name: | (4P)-4-{3-[(1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol |
| Formula: | C29 H26 F2 N4 O |
| Formal charge: | 0 |
| Formula weight: | 484.54 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4P)-4-{3-[(1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 4-[3-[(1~{R},5~{S})-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoranyl-4-propan-2-yl-pyrazolo[4,3-c]pyridin-6-yl]-5-ethynyl-6-fluoranyl-naphthalen-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C#Cc1c2c(ccc1F)cc(O)cc2c1nc(c2c(c1F)n(nc2C1C2CNCC21)C1CC1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C29H26F2N4O/c1-4-17-21(30)8-5-14-9-16(36)10-18(22(14)17)27-25(31)29-24(26(33-27)13(2)3)28(34-35(29)15-6-7-15)23-19-11-32-12-20(19)23/h1,5,8-10,13,15,19-20,23,32,36H,6-7,11-12H2,2-3H3/t19-,20+,23+ |
| InChIKey | InChI | 1.06 | ZGMAEZGKDREUBS-NPHXMPSESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1nc(c(F)c2n(nc(C3[C@@H]4CNC[C@H]34)c12)C5CC5)c6cc(O)cc7ccc(F)c(C#C)c67 |
| SMILES | CACTVS | 3.385 | CC(C)c1nc(c(F)c2n(nc(C3[CH]4CNC[CH]34)c12)C5CC5)c6cc(O)cc7ccc(F)c(C#C)c67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)c1c2c(c(c(n1)c3cc(cc4c3c(c(cc4)F)C#C)O)F)n(nc2C5[C@H]6[C@@H]5CNC6)C7CC7 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)c1c2c(c(c(n1)c3cc(cc4c3c(c(cc4)F)C#C)O)F)n(nc2C5C6C5CNC6)C7CC7 |
