A1BMY
Summary
| Name: | (8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide |
| Formula: | C18 H12 Cl2 F3 N9 O |
| Formal charge: | 0 |
| Formula weight: | 498.249 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-11-chloranyl-~{N}-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),7,9,11-tetraene-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)C1(C)CN(c2cnc3cc(Cl)nn3c21)C(=O)Nc1cnc(c(Cl)c1)n1nccn1 |
| InChI | InChI | 1.06 | InChI=1S/C18H12Cl2F3N9O/c1-17(18(21,22)23)8-30(11-7-24-13-5-12(20)29-31(13)14(11)17)16(33)28-9-4-10(19)15(25-6-9)32-26-2-3-27-32/h2-7H,8H2,1H3,(H,28,33)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | LWFJAKMDGYYQHE-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[C]1(CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@]1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C(F)(F)F |
