DXM
Summary
| Name: | N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| Formula: | C25 H24 F2 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 510.559 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxidanylidene-pyridazin-3-yl]-2,6-bis(fluoranyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1=C(C(=O)N(C)N=C1c2ccc(c(c2F)NC(=O)c3cc4c(s3)CCCC4)F)Nc5nn(C)c(c5)C |
| InChI | InChI | 1.03 | InChI=1S/C25H24F2N6O2S/c1-13-10-21(31-32(13)2)28-18-12-17(30-33(3)25(18)35)15-8-9-16(26)23(22(15)27)29-24(34)20-11-14-6-4-5-7-19(14)36-20/h8-12H,4-7H2,1-3H3,(H,28,31)(H,29,34) |
| InChIKey | InChI | 1.03 | CAJCMVSBNVIKHV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C |
| SMILES | CACTVS | 3.385 | Cn1nc(NC2=CC(=NN(C)C2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nn1C)NC2=CC(=NN(C2=O)C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nn1C)NC2=CC(=NN(C2=O)C)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F |
