A1IG5
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)-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide |
| 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]-N-(2-oxidanylidene-3H-1,3-benzoxazol-6-yl)propanamide |
| Formula: | C32 H31 F N8 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 690.768 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]-~{N}-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-5-21(33)6-4-19)30-25(10-12-29(42)34-22-7-8-24-27(17-22)46-32(43)37-24)35-28-11-9-23(38-41(28)30)20-13-15-40(16-14-20)48(2,44)45/h3-9,11,17-18,20H,10,12-16H2,1-2H3,(H,34,42)(H,37,43) |
| InChIKey | InChI | 1.06 | MVJGOHXOHATEJY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F |
