F97
Summary
| Name: | N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine |
| Formula: | C21 H26 F2 N8 |
| Formal charge: | 0 |
| Formula weight: | 428.482 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-[3,3-bis(fluoranyl)pyrrolidin-1-yl]-6-[(3~{R})-pyrrolidin-3-yl]pyrimidin-4-yl]-1-propan-2-yl-pyrazolo[4,3-c]pyridin-6-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5 |
| InChI | InChI | 1.03 | InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | JKPAJCPZQIJPPS-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[C@@H]5CCNC5)cc12 |
| SMILES | CACTVS | 3.385 | CC(C)n1ncc2cnc(Nc3cc(nc(n3)N4CCC(F)(F)C4)[CH]5CCNC5)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)[C@@H]5CCNC5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)n1c2cc(ncc2cn1)Nc3cc(nc(n3)N4CCC(C4)(F)F)C5CCNC5 |
