A1BW0
(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide
| Created: | 2025-02-14 |
| Last modified: | 2025-05-28 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 50 |
| Chiral Atom Count | 1 |
| Bond Count | 52 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-~{N}-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-4-(methylamino)pyridine-3-carboxamide |
| Formula | C20 H21 F N6 O2 |
| Molecular Weight | 396.418 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC)c1ccc2cc(cnn12)C#N |
| SMILES | CACTVS | 3.385 | CNc1cc(ncc1C(=O)NC[CH](F)C(C)(C)O)c2ccc3cc(cnn23)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)C#N)F)O |
| Canonical SMILES | CACTVS | 3.385 | CNc1cc(ncc1C(=O)NC[C@@H](F)C(C)(C)O)c2ccc3cc(cnn23)C#N |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H](CNC(=O)c1cnc(cc1NC)c2ccc3n2ncc(c3)C#N)F)O |
| 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 |
Related Resource References
| Resource Name | Reference |
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| PubChem | 138703931 |
