ORF
Summary
| Name: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine |
| Formula: | C25 H18 Cl2 F2 N8 O |
| Formal charge: | 0 |
| Formula weight: | 555.366 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5M)-2-{(1R)-1-[(4M)-4-(3-chloro-5-fluoropyridin-4-yl)-1H-pyrazol-1-yl]-2-cyclopropylethyl}-5-{[1(6)M]-3-chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl}-1-oxo-1lambda~5~-pyridine |
| OpenEye OEToolkits | 2.0.7 | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1c(F)cncc1Cl |
| InChI | InChI | 1.03 | InChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | HHZXBCQTDGQCBH-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6 |
| SMILES | CACTVS | 3.385 | [O-][n+]1cc(ccc1[CH](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6c(cncc6Cl)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6c(cncc6Cl)F |
