A1JC4
Summary
| Name: | 2-azanyl-6-[[(1~{R},3~{S})-1-[2-(1,7-diazaspiro[3.5]nonan-7-yl)ethyl]-3-(trifluoromethyl)cyclohexyl]methyl]-4-(trifluoromethyl)-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one |
| Formula: | C24 H32 F6 N6 O |
| Formal charge: | 0 |
| Formula weight: | 534.541 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-6-[[(1~{R},3~{S})-1-[2-(1,7-diazaspiro[3.5]nonan-7-yl)ethyl]-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/C24H32F6N6O/c25-23(26,27)15-2-1-3-21(12-15,5-9-35-10-6-22(7-11-35)4-8-32-22)14-36-13-16-17(19(36)37)18(24(28,29)30)34-20(31)33-16/h15,32H,1-14H2,(H2,31,33,34)/t15-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | VNWROQBBIUZBCM-BTYIYWSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2CN(C[C@@]3(CCC[C@@H](C3)C(F)(F)F)CCN4CCC5(CCN5)CC4)C(=O)c2c(n1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Nc1nc2CN(C[C]3(CCC[CH](C3)C(F)(F)F)CCN4CCC5(CCN5)CC4)C(=O)c2c(n1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1C[C@@H](C[C@](C1)(CCN2CCC3(CCN3)CC2)CN4Cc5c(c(nc(n5)N)C(F)(F)F)C4=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC(CC(C1)(CCN2CCC3(CCN3)CC2)CN4Cc5c(c(nc(n5)N)C(F)(F)F)C4=O)C(F)(F)F |
