A1BLR
Summary
| Name: | (2M)-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol |
| Formula: | C17 H19 F3 N4 O |
| Formal charge: | 0 |
| Formula weight: | 352.354 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2M)-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[6-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN1CCCC(Nc2ccc(nn2)c2ccc(cc2O)C(F)(F)F)C1 |
| InChI | InChI | 1.06 | InChI=1S/C17H19F3N4O/c1-24-8-2-3-12(10-24)21-16-7-6-14(22-23-16)13-5-4-11(9-15(13)25)17(18,19)20/h4-7,9,12,25H,2-3,8,10H2,1H3,(H,21,23)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | CDQFNDRUBJQABO-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1CCC[CH](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1CCC[C@H](C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1CCCC(C1)Nc2ccc(nn2)c3ccc(cc3O)C(F)(F)F |
