3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
C115H81F18N17O19S7 — CID 161166687
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)cnc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C20H15F5N4O2S.C20H15F2N3O4S.C19H13F3N2O3S2.C19H13F3N2O3S.C19H13F2N3O4S.C18H12F3N3O3S/c1-3-32(30,31)15-8-11-6-4-5-7-12(11)27-17(15)18-28-13-9-16(19(21,22)20(23,24)25)26-10-14(13)29(18)2;1-3-30(26,27)17-8-11-6-4-5-7-12(11)23-18(17)19-24-13-9-15-16(10-14(13)25(19)2)29-20(21,22)28-15;1-2-29(25,26)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(28-19(20,21)22)7-8-15(14)27-18;1-2-28(25,26)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(19(20,21)22)7-8-15(14)27-18;1-2-29(25,26)16-7-10-5-3-4-6-11(10)22-17(16)18-23-12-8-14-15(9-13(12)24-18)28-19(20,21)27-14;1-2-28(25,26)14-7-10-5-3-4-6-12(10)23-15(14)17-24-13-8-11(18(19,20)21)9-22-16(13)27-17/h4-10H,3H2,1-2H3;4-10H,3H2,1-2H3;3-10H,2H2,1H3;3-10H,2H2,1H3;3-9H,2H2,1H3,(H,23,24);3-9H,2H2,1H3
InChIKeyUQQCUZHVFXIGJL-UHFFFAOYSA-N
MW2571.45 g/mol
LogP26.98
Rot. Bonds20
About 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 161166687) has the molecular formula C115H81F18N17O19S7 and a molecular weight of 2571.45 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
Molecular Properties
| Compound Name | 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole |
|---|---|
| PubChem CID | 161166687 |
| Molecular Formula | C115H81F18N17O19S7 |
| Molecular Weight | 2571.45 g/mol |
| Exact Mass | 2569.37 |
| IUPAC Name | 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole |
| SMILES | CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)cnc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3 |
| InChI | InChI=1S/C20H15F5N4O2S.C20H15F2N3O4S.C19H13F3N2O3S2.C19H13F3N2O3S.C19H13F2N3O4S.C18H12F3N3O3S/c1-3-32(30,31)15-8-11-6-4-5-7-12(11)27-17(15)18-28-13-9-16(19(21,22)20(23,24)25)26-10-14(13)29(18)2;1-3-30(26,27)17-8-11-6-4-5-7-12(11)23-18(17)19-24-13-9-15-16(10-14(13)25(19)2)29-20(21,22)28-15;1-2-29(25,26)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(28-19(20,21)22)7-8-15(14)27-18;1-2-28(25,26)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(19(20,21)22)7-8-15(14)27-18;1-2-29(25,26)16-7-10-5-3-4-6-11(10)22-17(16)18-23-12-8-14-15(9-13(12)24-18)28-19(20,21)27-14;1-2-28(25,26)14-7-10-5-3-4-6-12(10)23-15(14)17-24-13-8-11(18(19,20)21)9-22-16(13)27-17/h4-10H,3H2,1-2H3;4-10H,3H2,1-2H3;3-10H,2H2,1H3;3-10H,2H2,1H3;3-9H,2H2,1H3,(H,23,24);3-9H,2H2,1H3 |
| InChIKey | UQQCUZHVFXIGJL-UHFFFAOYSA-N |
| XLogP | 26.98 |
| TPSA | 487.29 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 176 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2571.45 |
| LogP ≤ 5 | 26.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 161166687) is 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2n1C.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)ccc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)F)cnc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3.CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3.
What is the InChIKey of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is UQQCUZHVFXIGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O2S.C20H15F2N3O4S.C19H13F3N2O3S2.C19H13F3N2O3S.C19H13F2N3O4S.C18H12F3N3O3S/c1-3-32(30,31)15-8-11-6-4-5-7-12(11)27-17(15)18-28-13-9-16(19(21,22)20(23,24)25)26-10-14(13)29(18)2;1-3-30(26,27)17-8-11-6-4-5-7-12(11)23-18(17)19-24-13-9-15-16(10-14(13)25(19)2)29-20(21,22)28-15;1-2-29(25,26)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(28-19(20,21)22)7-8-15(14)27-18;1-2-28(25,26)16-9-11-5-3-4-6-13(11)23-17(16)18-24-14-10-12(19(20,21)22)7-8-15(14)27-18;1-2-29(25,26)16-7-10-5-3-4-6-11(10)22-17(16)18-23-12-8-14-15(9-13(12)24-18)28-19(20,21)27-14;1-2-28(25,26)14-7-10-5-3-4-6-12(10)23-15(14)17-24-13-8-11(18(19,20)21)9-22-16(13)27-17/h4-10H,3H2,1-2H3;4-10H,3H2,1-2H3;3-10H,2H2,1H3;3-10H,2H2,1H3;3-9H,2H2,1H3,(H,23,24);3-9H,2H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 2571.45 g/mol, XLogP of 26.98, 20 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazole;6-(3-ethylsulfonylquinolin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole;2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine;2-(3-ethylsulfonylquinolin-2-yl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 161166687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161166687 — identifiers, structure, computed properties (public domain)
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