A1MBL
Summary
| Name: | (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide |
| Formula: | C23 H23 F2 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 471.523 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H23F2N5O2S/c1-15(31)30(18-4-2-16(3-5-18)20-8-11-28-33-20)21(19-14-26-12-13-27-19)22(32)29-17-6-9-23(24,25)10-7-17/h2-5,8,11-14,17,21H,6-7,9-10H2,1H3,(H,29,32)/t21-/m1/s1 |
| InChIKey | InChI | 1.06 | XBLRWHTTYHELQM-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4 |
| SMILES | CACTVS | 3.385 | CC(=O)N([CH](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N(c1ccc(cc1)c2ccns2)[C@H](c3cnccn3)C(=O)NC4CCC(CC4)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N(c1ccc(cc1)c2ccns2)C(c3cnccn3)C(=O)NC4CCC(CC4)(F)F |
