P8M
Summary
| Name: | 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| Formula: | C31 H28 F2 N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 622.705 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{3-[3-(cyclopentylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[3-[3-(2-cyclopentylethynyl)-4-fluoranyl-phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoranyl-4-sulfamoyl-phenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c2c(Cc1cc(c(S(N)(=O)=O)cc1)F)c(nn2c3scc(n3)C(O)=O)c4ccc(c(c4)C#CC5CCCC5)F)C6CC6 |
| InChI | InChI | 1.03 | InChI=1S/C31H28F2N4O4S2/c32-24-11-10-22(16-21(24)9-7-18-3-1-2-4-18)29-23(13-20-8-12-28(25(33)14-20)43(34,40)41)27(15-19-5-6-19)37(36-29)31-35-26(17-42-31)30(38)39/h8,10-12,14,16-19H,1-6,13,15H2,(H,38,39)(H2,34,40,41) |
| InChIKey | InChI | 1.03 | KTCLNOGFWLXRFB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)C#CC5CCCC5)c6scc(n6)C(O)=O)cc1F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cc2c(n(nc2c3ccc(c(c3)C#CC4CCCC4)F)c5nc(cs5)C(=O)O)CC6CC6)F)S(=O)(=O)N |
