OTX
2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine
| Created: | 2022-05-13 |
| Last modified: | 2022-08-03 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 57 |
| Chiral Atom Count | 1 |
| Bond Count | 61 |
| Aromatic Bond Count | 27 |
Chemical Component Summary | |
|---|---|
| Name | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine |
| Systematic Name (OpenEye OEToolkits) | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanidyl-pyridin-1-ium |
| Formula | C23 H18 Cl2 F3 N9 O2 |
| Molecular Weight | 580.349 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cn(nn1)c1ccc(Cl)c(F)c1c1c[n+]([O-])c(cc1)C(CCOC(F)F)n1cc(cn1)c1cnnn1C |
| SMILES | CACTVS | 3.385 | Cn1nncc1c2cnn(c2)[CH](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(cnn1)c2cnn(c2)C(CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl |
| Canonical SMILES | CACTVS | 3.385 | Cn1nncc1c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(cnn1)c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl |
| InChI | InChI | 1.03 | InChI=1S/C23H18Cl2F3N9O2/c1-34-19(9-29-32-34)14-8-30-35(10-14)16(6-7-39-23(27)28)17-4-2-13(11-37(17)38)21-18(5-3-15(24)22(21)26)36-12-20(25)31-33-36/h2-5,8-12,16,23H,6-7H2,1H3/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | BETDGMHNHGHORO-MRXNPFEDSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 164607233 |
