B9T
Summary
| Name: | ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide |
| Formula: | C20 H19 Br F2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 465.291 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H19BrF2N4O2/c1-11(27-19(28)20(2,22)23)17(14-9-25-18(26-10-14)13-4-5-13)29-16-6-3-12(8-24)7-15(16)21/h3,6-7,9-11,13,17H,4-5H2,1-2H3,(H,27,28)/t11-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | LQEPRVHNDMBUPF-GTNSWQLSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]([C@@H](c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F |
