8RD
Summary
| Name: | {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone |
| Formula: | C26 H30 F N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 507.56 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone |
| OpenEye OEToolkits | 2.0.6 | [4-[2-[5-fluoranyl-2-[3-(methylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethyl-pyrazol-3-yl]-morpholin-4-yl-methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(cn1c(CNC)nnc1cc2)c3ccc(cc3OCCc4c(nn(c4C)C)C(N5CCOCC5)=O)F |
| InChI | InChI | 1.03 | InChI=1S/C26H30FN7O3/c1-17-20(25(31-32(17)3)26(35)33-9-12-36-13-10-33)8-11-37-22-14-19(27)5-6-21(22)18-4-7-23-29-30-24(15-28-2)34(23)16-18/h4-7,14,16,28H,8-13,15H2,1-3H3 |
| InChIKey | InChI | 1.03 | NIWAAHIPMDGEGU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5 |
| SMILES | CACTVS | 3.385 | CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3cc(ccc3c4ccc5nnc(n5c4)CNC)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3cc(ccc3c4ccc5nnc(n5c4)CNC)F |
