A1JCP
Summary
| Name: | (2~{Z})-2-cyano-2-[3-ethyl-5-[(~{E})-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyridin-4-yl]iminomethyl]-4-oxidanylidene-1,3-thiazol-2-ylidene]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
| Formula: | C23 H28 F3 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 523.574 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{Z})-2-cyano-2-[3-ethyl-5-[(~{E})-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyridin-4-yl]iminomethyl]-4-oxidanylidene-1,3-thiazol-2-ylidene]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H28F3N7O2S/c1-4-33-21(35)18(36-22(33)17(12-27)20(34)30-14-23(24,25)26)13-29-15-5-8-28-19(11-15)32(3)16-6-9-31(2)10-7-16/h5,8,11,13,16,36H,4,6-7,9-10,14H2,1-3H3,(H,30,34)/b22-17-,29-13+ |
| InChIKey | InChI | 1.06 | GTQIHYRIVZRZQE-DLTYULCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1C(=O)C(=[SH]\C1=C(C#N)/C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(C)CC3 |
| SMILES | CACTVS | 3.385 | CCN1C(=O)C(=[SH]C1=C(C#N)C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(C)CC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN\1C(=O)C(=S/C1=C(/C#N)\C(=O)NCC(F)(F)F)/C=N/c2ccnc(c2)N(C)C3CCN(CC3)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1C(=O)C(=SC1=C(C#N)C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(CC3)C |
