A1BW6
Summary
| Name: | N-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide |
| Formula: | C24 H25 F2 N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 545.562 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[4-[3-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]cyclohexyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(c1c(F)ccc(C2CCC(NC(=O)C=C)CC2)c1F)n1nc(Nc2ccc(cc2)S(N)(=O)=O)nc1N |
| InChI | InChI | 1.06 | InChI=1S/C24H25F2N7O4S/c1-2-19(34)29-14-5-3-13(4-6-14)17-11-12-18(25)20(21(17)26)22(35)33-23(27)31-24(32-33)30-15-7-9-16(10-8-15)38(28,36)37/h2,7-14H,1,3-6H2,(H,29,34)(H2,28,36,37)(H3,27,30,31,32)/t13-,14- |
| InChIKey | InChI | 1.06 | VCGXFVJENSAIDN-HDJSIYSDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)ccc([C@@H]4CC[C@H](CC4)NC(=O)C=C)c3F |
| SMILES | CACTVS | 3.385 | Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)ccc([CH]4CC[CH](CC4)NC(=O)C=C)c3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C=CC(=O)NC1CCC(CC1)c2ccc(c(c2F)C(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C=CC(=O)NC1CCC(CC1)c2ccc(c(c2F)C(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N)F |
