YJU
Summary
| Name: | N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide |
| Formula: | C24 H27 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 476.491 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[4-(hydroxymethyl)cyclohexyl]-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CCC(CO)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C24H27F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-5,10-12,14,16,32,34H,6-9,13H2,1-2H3,(H,29,33)/t14-,16- |
| InChIKey | InChI | 1.06 | JQMIRXOVVPAXPB-KOMQPUFPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[C@H]4CC[C@H](CO)CC4 |
| SMILES | CACTVS | 3.385 | CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)C4CCC(CC4)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)C4CCC(CC4)CO)O |
