HIE
Summary
| Name: | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide |
| Formula: | C23 H27 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 464.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide |
| OpenEye OEToolkits | 1.7.0 | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N)c(NC3CCC(O)CC3)c4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3 |
| SMILES | CACTVS | 3.370 | CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C |
| InChI | InChI | 1.03 | InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14+ |
| InChIKey | InChI | 1.03 | ZFVRYNYOPQZKDG-XBXGTLAGSA-N |
