A1BMX
Summary
| Name: | (9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8,8-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide |
| Formula: | C18 H15 Cl2 N9 O |
| Formal charge: | 0 |
| Formula weight: | 444.277 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8,8-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 11-chloranyl-~{N}-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]-3,3-dimethyl-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 | Clc1cc2ncc3c(n2n1)C(C)(C)CN3C(=O)Nc1cnc(c(Cl)c1)n1nccn1 |
| InChI | InChI | 1.06 | InChI=1S/C18H15Cl2N9O/c1-18(2)9-27(12-8-21-14-6-13(20)26-28(14)15(12)18)17(30)25-10-5-11(19)16(22-7-10)29-23-3-4-24-29/h3-8H,9H2,1-2H3,(H,25,30) |
| InChIKey | InChI | 1.06 | FUOQPKPHPXKUJT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14 |
| SMILES | CACTVS | 3.385 | CC1(C)CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C |
