A1BWX
(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]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 | 68 |
| Chiral Atom Count | 1 |
| Bond Count | 72 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]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-[(4-oxidanyl-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide |
| Formula | C27 H31 F N6 O3 |
| Molecular Weight | 506.572 |
| 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(cc1NC12CCC(O)(CC1)CC2)c1ccc2cc(cnn12)C#N |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH](F)CNC(=O)c1cnc(cc1NC23CCC(O)(CC2)CC3)c4ccc5cc(cnn45)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)F)O |
| Canonical SMILES | CACTVS | 3.385 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1NC23CCC(O)(CC2)CC3)c4ccc5cc(cnn45)C#N |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H](CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)F)O |
| InChI | InChI | 1.06 | InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t23-,26-,27+/m0/s1 |
| InChIKey | InChI | 1.06 | CADZNHPGPXGCBJ-MSLLRLGPSA-N |
