A1MAM
Summary
| Name: | (2~{R})-~{N}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-carboxamide |
| Formula: | C23 H28 F3 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 571.573 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-~{N}-[5-(5-cyano-6-propan-2-yloxy-pyridin-3-yl)-1-(trifluoromethyl)pyrazol-3-yl]-1-ethanoyl-4-propan-2-ylsulfonyl-piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H28F3N7O5S/c1-13(2)38-22-16(10-27)8-17(11-28-22)18-9-20(30-33(18)23(24,25)26)29-21(35)19-12-31(39(36,37)14(3)4)6-7-32(19)15(5)34/h8-9,11,13-14,19H,6-7,12H2,1-5H3,(H,29,30,35)/t19-/m1/s1 |
| InChIKey | InChI | 1.06 | MMBYKFKDCXWASK-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[C@H]3CN(CCN3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)Oc1ncc(cc1C#N)c2cc(NC(=O)[CH]3CN(CCN3C(C)=O)[S](=O)(=O)C(C)C)nn2C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)[C@H]3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Oc1c(cc(cn1)c2cc(nn2C(F)(F)F)NC(=O)C3CN(CCN3C(=O)C)S(=O)(=O)C(C)C)C#N |
