4ZR
Summary
| Name: | (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol |
| Formula: | C21 H25 F4 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 483.463 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-1-{6-({2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl}amino)-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-imidazo[4,5-c]pyridin-2-yl}ethanol |
| OpenEye OEToolkits | 1.9.2 | (1R)-1-[6-[[2-[(3S,4R)-3-fluoranyl-4-methoxy-piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]imidazo[4,5-c]pyridin-2-yl]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(F)(C(n1c2c(nc1C(C)O)cnc(c2)Nc3ccnc(n3)N4CC(C(CC4)OC)F)C)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C21H25F4N7O2/c1-11(33)19-28-14-9-27-18(8-15(14)32(19)12(2)21(23,24)25)29-17-4-6-26-20(30-17)31-7-5-16(34-3)13(22)10-31/h4,6,8-9,11-13,16,33H,5,7,10H2,1-3H3,(H,26,27,29,30)/t11-,12+,13+,16-/m1/s1 |
| InChIKey | InChI | 1.03 | BOPSHQJEVUOWPS-LMOYCYGVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1CCN(C[C@@H]1F)c2nccc(Nc3cc4n([C@@H](C)C(F)(F)F)c(nc4cn3)[C@@H](C)O)n2 |
| SMILES | CACTVS | 3.385 | CO[CH]1CCN(C[CH]1F)c2nccc(Nc3cc4n([CH](C)C(F)(F)F)c(nc4cn3)[CH](C)O)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](c1nc2cnc(cc2n1[C@@H](C)C(F)(F)F)Nc3ccnc(n3)N4CC[C@H]([C@H](C4)F)OC)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(c1nc2cnc(cc2n1C(C)C(F)(F)F)Nc3ccnc(n3)N4CCC(C(C4)F)OC)O |
