A1H3F
Summary
| Name: | 1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea |
| Formula: | C25 H26 F3 N8 O3 |
| Formal charge: | 1 |
| Formula weight: | 543.521 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H25F3N8O3/c1-16-22(23(31-15-30-16)38-10-9-35(2)3)17-7-8-20(29-12-17)13-36-14-21(39-34-36)33-24(37)32-19-6-4-5-18(11-19)25(26,27)28/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H-,32,33,34,37)/p+1 |
| InChIKey | InChI | 1.06 | RCCQGUWPTDCULB-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCOc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2 |
| SMILES | CACTVS | 3.385 | CN(C)CCOc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(ncn1)OCCN(C)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(ncn1)OCCN(C)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F |
