A1JCT
Summary
| Name: | 2-azanyl-6-[[(1~{S},3~{S})-1-oxidanyl-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
| Formula: | C15 H16 F6 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 398.304 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-6-[[(1~{S},3~{S})-1-oxidanyl-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C15H16F6N4O2/c16-14(17,18)7-2-1-3-13(27,4-7)6-25-5-8-9(11(25)26)10(15(19,20)21)24-12(22)23-8/h7,27H,1-6H2,(H2,22,23,24)/t7?,13-/m0/s1 |
| InChIKey | InChI | 1.06 | KSXSRFAOWTXFDC-GRSHUZJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2CN(C[C@]3(O)CCC[C@@H](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Nc1nc2CN(C[C]3(O)CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1C[C@@H](C[C@@](C1)(CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC(CC(C1)(CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O)O)C(F)(F)F |
