A1BW0
Summary
| Name: | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide |
| Formula: | C20 H21 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 396.418 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-4-(methylamino)pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC)c1ccc2cc(cnn12)C#N |
| InChI | InChI | 1.06 | InChI=1S/C20H21FN6O2/c1-20(2,29)18(21)11-25-19(28)14-10-24-16(7-15(14)23-3)17-5-4-13-6-12(8-22)9-26-27(13)17/h4-7,9-10,18,29H,11H2,1-3H3,(H,23,24)(H,25,28) |
| InChIKey | InChI | 1.06 | QRSLLJXPHSUGHX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N |
| SMILES | CACTVS | 3.385 | CNc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)c2ccc3cc(cnn23)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H](CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)C#N)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)C#N)F)O |
