3EK
Summary
| Name: | trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid |
| Synonyms: | (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyridin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid |
| Formula: | C24 H26 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 451.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.6.1 | 4-[[3-[2-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-pyridin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | Fc1ccc(cc1)CNC(=O)c4nc(cc(c2ncn(n2)CC3CCC(C(=O)O)CC3)c4)C |
| SMILES_CANONICAL | CACTVS | 3.352 | Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[C@@H]4CC[C@H](CC4)C(O)=O)n3 |
| SMILES | CACTVS | 3.352 | Cc1cc(cc(n1)C(=O)NCc2ccc(F)cc2)c3ncn(C[CH]4CC[CH](CC4)C(O)=O)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(cc(n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(CC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(cc(n1)C(=O)NCc2ccc(cc2)F)c3ncn(n3)CC4CCC(CC4)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H26FN5O3/c1-15-10-19(11-21(28-15)23(31)26-12-16-4-8-20(25)9-5-16)22-27-14-30(29-22)13-17-2-6-18(7-3-17)24(32)33/h4-5,8-11,14,17-18H,2-3,6-7,12-13H2,1H3,(H,26,31)(H,32,33)/t17-,18- |
| InChIKey | InChI | 1.03 | PBYUEXSDWHTFAM-IYARVYRRSA-N |
