YBO
Summary
| Name: | (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| Formula: | C24 H20 F2 N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 530.567 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[5-(cyclopropylmethyl)-4-[(3-fluoranyl-4-sulfamoyl-phenyl)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1CC1)c1ccc(F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C24H20F2N4O4S2/c25-16-6-4-15(5-7-16)22-17(9-14-3-8-21(18(26)10-14)36(27,33)34)20(11-13-1-2-13)30(29-22)24-28-19(12-35-24)23(31)32/h3-8,10,12-13H,1-2,9,11H2,(H,31,32)(H2,27,33,34) |
| InChIKey | InChI | 1.06 | XAHAUTPHLZAEKK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)cc4)c5scc(n5)C(O)=O)cc1F |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)cc4)c5scc(n5)C(O)=O)cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2c(c(n(n2)c3nc(cs3)C(=O)O)CC4CC4)Cc5ccc(c(c5)F)S(=O)(=O)N)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2c(c(n(n2)c3nc(cs3)C(=O)O)CC4CC4)Cc5ccc(c(c5)F)S(=O)(=O)N)F |
