A1BWY
Summary
| Name: | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide |
| Formula: | C29 H31 F3 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 580.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[4-[1-[bis(fluoranyl)methyl]pyrazol-4-yl]cyclohexyl]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 | FC(F)n1cc(cn1)C1CCC(Nc2cc(ncc2C(=O)NCC(F)C(C)(C)O)c2ccc3cc(C#N)cnn32)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1 |
| InChIKey | InChI | 1.06 | QLDHSUUJTRPWLP-UDJSKEQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@H](F)CNC(=O)c1cnc(cc1N[C@@H]2CC[C@H](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH](F)CNC(=O)c1cnc(cc1N[CH]2CC[CH](CC2)c3cnn(c3)C(F)F)c4ccc5cc(cnn45)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C(CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O |
