X3U
Summary
| Name: | (4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one |
| Formula: | C14 H14 Cl F5 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 432.797 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one |
| OpenEye OEToolkits | 2.0.7 | (4~{R})-4-[2-chloranyl-2,2-bis(fluoranyl)ethyl]-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1 |
| InChIKey | InChI | 1.06 | DCXFIOLWWRXEQH-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1sc2nc(c(CN3C[C@H](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COCc1sc2nc(c(CN3C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CC(F)(F)Cl |
