JBV
Summary
| Name: | (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
| Formula: | C17 H22 F2 N8 |
| Formal charge: | 0 |
| Formula weight: | 376.407 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
| OpenEye OEToolkits | 2.0.7 | 2-[2-[5-[(3~{S})-3-[bis(fluoranyl)methyl]pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(CC1)C(F)F |
| InChI | InChI | 1.03 | InChI=1S/C17H22F2N8/c1-10-8-20-11(2)16-21-13(23-27(10)16)4-5-14-22-17(24-25(14)3)26-7-6-12(9-26)15(18)19/h8,12,15H,4-7,9H2,1-3H3 |
| InChIKey | InChI | 1.03 | CWMLTXRCWAKBSJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C@@H](C4)C(F)F |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](C4)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)C(F)F)C |
