H94
Summary
| Name: | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile |
| Formula: | C19 H16 F6 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 474.36 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | 6-[4-[(4~{R})-4-oxidanyl-6-oxidanylidene-4-(trifluoromethyl)-5,7-dihydro-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | VTEXGUOJJDWHCA-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F |
| SMILES | CACTVS | 3.385 | O[C]1(CC(=O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)C[C@@]4(C(F)(F)F)O)C#N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)CC4(C(F)(F)F)O)C#N)C(F)(F)F |
