76S
Summary
| Name: | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide |
| Synonyms: | 4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
| Formula: | C22 H18 F N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 419.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4'-fluoro-4,5-dihydroxy-N-{2-[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 5-(4-fluorophenyl)-2,3-bis(oxidanyl)-~{N}-[2-(5-pyridin-4-yl-4~{H}-1,2,4-triazol-3-yl)ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3c(C(NCCc2nc(c1ccncc1)nn2)=O)c(O)c(O)cc3c4ccc(cc4)F |
| InChI | InChI | 1.03 | InChI=1S/C22H18FN5O3/c23-16-3-1-13(2-4-16)15-11-17(20(30)18(29)12-15)22(31)25-10-7-19-26-21(28-27-19)14-5-8-24-9-6-14/h1-6,8-9,11-12,29-30H,7,10H2,(H,25,31)(H,26,27,28) |
| InChIKey | InChI | 1.03 | OLQVMQHZBKHZRY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F)cc4 |
| SMILES | CACTVS | 3.385 | Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccncc3)c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4ccncc4)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4ccncc4)F |
