OTL
Summary
| Name: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine |
| Formula: | C24 H21 Cl F N9 O |
| Formal charge: | 0 |
| Formula weight: | 505.935 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5M)-5-{[1(6)M]-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl}-2-{(1R)-2-cyclopropyl-1-[(4M)-4-(1-methyl-1H-imidazol-5-yl)-1H-pyrazol-1-yl]ethyl}-1-oxo-1lambda~5~-pyridine |
| OpenEye OEToolkits | 2.0.7 | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanidyl-pyridin-1-ium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1cncn1C |
| InChI | InChI | 1.03 | InChI=1S/C24H21ClFN9O/c1-32-13-27-10-22(32)17-9-29-33(11-17)21(8-15-2-3-15)19-6-4-16(12-35(19)36)23-20(34-14-28-30-31-34)7-5-18(25)24(23)26/h4-7,9-15,21H,2-3,8H2,1H3/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | IQYPMNRUPQZQQR-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cncc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
| SMILES | CACTVS | 3.385 | Cn1cncc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cncc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cncc1c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
