JT1
Summary
| Name: | (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide |
| Formula: | C28 H23 F7 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 704.639 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-4-(5-cyclopropyl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[[3-fluoranyl-4-(trifluoromethyloxy)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonyl-piperazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1ccc(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F)(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6 |
| InChI | InChI | 1.03 | InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | JQLOVYLALGSISI-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Fc1cc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6)ccc1OC(F)(F)F |
| SMILES | CACTVS | 3.370 | Fc1cc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6)ccc1OC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(CC2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6CC6 |
