XVW
Summary
| Name: | 5-fluoro-6-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}pyridine-3-sulfonamide |
| Formula: | C23 H25 F4 N7 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 587.613 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-fluoro-6-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]sulfanyl}pyridine-3-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 5-fluoranyl-6-[1-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfanyl-pyridine-3-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1cc(F)c(nc1)SC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C23H25F4N7O3S2/c1-14-30-32-34(31-14)13-16-10-17(23(25,26)27)4-2-15(16)3-5-21(35)33-8-6-18(7-9-33)38-22-20(24)11-19(12-29-22)39(28,36)37/h2,4,10-12,18H,3,5-9,13H2,1H3,(H2,28,36,37) |
| InChIKey | InChI | 1.06 | YMDDSFMLTGLUOI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ncc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4ncc(cc4F)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4c(cc(cn4)S(=O)(=O)N)F)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)Sc4c(cc(cn4)S(=O)(=O)N)F)C(F)(F)F |
