A1AZ8
Summary
| Name: | 3-{(3M)-3-[6-amino-5-(trifluoromethoxy)pyridin-3-yl]-1-ethyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-c]pyridin-6-yl}-1,5-anhydro-3,4-dideoxy-2-O-methyl-D-erythro-pentitol |
| Formula: | C20 H22 F3 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 453.415 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(3M)-3-[6-amino-5-(trifluoromethoxy)pyridin-3-yl]-1-ethyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-c]pyridin-6-yl}-1,5-anhydro-3,4-dideoxy-2-O-methyl-D-erythro-pentitol |
| OpenEye OEToolkits | 2.0.7 | 3-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-ethyl-6-[(3~{R},4~{R})-3-methoxyoxan-4-yl]pyrazolo[3,4-c]pyridin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COC1COCCC1N1C=Cc2c(nn(CC)c2C1=O)c1cc(OC(F)(F)F)c(N)nc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H22F3N5O4/c1-3-28-17-12(4-6-27(19(17)29)13-5-7-31-10-15(13)30-2)16(26-28)11-8-14(18(24)25-9-11)32-20(21,22)23/h4,6,8-9,13,15H,3,5,7,10H2,1-2H3,(H2,24,25)/t13-,15+/m1/s1 |
| InChIKey | InChI | 1.06 | NPKZOAIFPSVVPH-HIFRSBDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1nc(c2cnc(N)c(OC(F)(F)F)c2)c3C=CN([C@@H]4CCOC[C@@H]4OC)C(=O)c13 |
| SMILES | CACTVS | 3.385 | CCn1nc(c2cnc(N)c(OC(F)(F)F)c2)c3C=CN([CH]4CCOC[CH]4OC)C(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCn1c2c(c(n1)c3cc(c(nc3)N)OC(F)(F)F)C=CN(C2=O)[C@@H]4CCOC[C@@H]4OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCn1c2c(c(n1)c3cc(c(nc3)N)OC(F)(F)F)C=CN(C2=O)C4CCOCC4OC |
