A1IG1
Summary
| Name: | 3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanenitrile |
| Synonyms: | 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile |
| Formula: | C25 H26 F N7 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 539.648 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26FN7O2S2/c1-31(25-29-22(16-36-25)17-5-7-19(26)8-6-17)24-21(4-3-13-27)28-23-10-9-20(30-33(23)24)18-11-14-32(15-12-18)37(2,34)35/h5-10,16,18H,3-4,11-12,14-15H2,1-2H3 |
| InChIKey | InChI | 1.06 | SQKAFRWZJQNOTL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC#N)C5CCN(CC5)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC#N)C5CCN(CC5)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(cs4)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC#N)c4nc(cs4)c5ccc(cc5)F |
