ZVA
Summary
| Name: | (6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide |
| Formula: | C21 H24 F N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 425.459 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-(5-cyanopyrazolo[3,4-b]pyridin-1-yl)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-4-(propan-2-ylamino)pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C)n1ncc2cc(cnc21)C#N |
| InChI | InChI | 1.06 | InChI=1S/C21H24FN7O2/c1-12(2)28-16-6-18(29-19-14(9-27-29)5-13(7-23)8-25-19)24-10-15(16)20(30)26-11-17(22)21(3,4)31/h5-6,8-10,12,17,31H,11H2,1-4H3,(H,24,28)(H,26,30)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | KXZCEDGLILHLAT-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)n2ncc3cc(cnc23)C#N |
| SMILES | CACTVS | 3.385 | CC(C)Nc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)n2ncc3cc(cnc23)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)n2c3c(cc(cn3)C#N)cn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)n2c3c(cc(cn3)C#N)cn2 |
