A1BWZ
Summary
| Name: | (6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide |
| Formula: | C22 H22 F N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 435.454 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[(1~{R})-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C#N)c1ccc2cc(cnn12)C#N |
| InChI | InChI | 1.06 | InChI=1S/C22H22FN7O2/c1-13(8-24)29-17-7-18(19-5-4-15-6-14(9-25)10-28-30(15)19)26-11-16(17)21(31)27-12-20(23)22(2,3)32/h4-7,10-11,13,20,32H,12H2,1-3H3,(H,26,29)(H,27,31) |
| InChIKey | InChI | 1.06 | HORBHQPSWJRDSV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N)C#N |
| SMILES | CACTVS | 3.385 | C[CH](Nc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)c2ccc3cc(cnn23)C#N)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](C#N)Nc1cc(ncc1C(=O)NC[C@H](C(C)(C)O)F)c2ccc3n2ncc(c3)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C#N)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)c2ccc3n2ncc(c3)C#N |
