7TL
Summary
| Name: | (2S)-1-[[(4R)-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid |
| Formula: | C21 H18 Cl F3 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 514.905 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-1-[[(4~{R})-4-(2-chloranyl-4-fluoranyl-phenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-bis(fluoranyl)pyrrolidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H18ClF3N4O4S/c1-33-20(32)15-13(8-29-9-21(24,25)7-14(29)19(30)31)27-17(18-26-4-5-34-18)28-16(15)11-3-2-10(23)6-12(11)22/h2-6,14,16H,7-9H2,1H3,(H,27,28)(H,30,31)/t14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | PEWCUEKNYZSVSW-HOCLYGCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@H]1c3ccc(F)cc3Cl)c4sccn4 |
| SMILES | CACTVS | 3.385 | COC(=O)C1=C(CN2CC(F)(F)C[CH]2C(O)=O)NC(=N[CH]1c3ccc(F)cc3Cl)c4sccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)C1=C(NC(=N[C@H]1c2ccc(cc2Cl)F)c3nccs3)CN4CC(C[C@H]4C(=O)O)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)C1=C(NC(=NC1c2ccc(cc2Cl)F)c3nccs3)CN4CC(CC4C(=O)O)(F)F |
