5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine
C94H99F3N18O9S — CID 157098284
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine
SMILESCOc1cc(C)cc(CCc2ccc(-c3ccc(CN(C)C)nc3)c3nncn23)c1.COc1cccc(F)c1CCc1ccc(-c2c(C)nn(CCO)c2C)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2ccc(N3CCOCC3)nc2)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2ccc(OCCS(C)(=O)=O)cc2)c2nncn12
InChIInChI=1S/C24H24FN5O2.C24H24FN3O4S.C24H27N5O.C22H24FN5O2/c1-31-22-4-2-3-21(25)20(22)9-7-18-6-8-19(24-28-27-16-30(18)24)17-5-10-23(26-15-17)29-11-13-32-14-12-29;1-31-23-5-3-4-22(25)21(23)13-9-18-8-12-20(24-27-26-16-28(18)24)17-6-10-19(11-7-17)32-14-15-33(2,29)30;1-17-11-18(13-22(12-17)30-4)5-8-21-9-10-23(24-27-26-16-29(21)24)19-6-7-20(25-14-19)15-28(2)3;1-14-21(15(2)28(26-14)11-12-29)18-10-8-16(27-13-24-25-22(18)27)7-9-17-19(23)5-4-6-20(17)30-3/h2-6,8,10,15-16H,7,9,11-14H2,1H3;3-8,10-12,16H,9,13-15H2,1-2H3;6-7,9-14,16H,5,8,15H2,1-4H3;4-6,8,10,13,29H,7,9,11-12H2,1-3H3
InChIKeyAFLRWMBOOGATGK-UHFFFAOYSA-N
MW1714.00 g/mol
LogP14.40
Rot. Bonds29
About 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine
5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 157098284) has the molecular formula C94H99F3N18O9S and a molecular weight of 1714.00 g/mol. Its IUPAC name is 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine.
Molecular Properties
| Compound Name | 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine |
|---|---|
| PubChem CID | 157098284 |
| Molecular Formula | C94H99F3N18O9S |
| Molecular Weight | 1714.00 g/mol |
| Exact Mass | 1712.75 |
| IUPAC Name | 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine |
| SMILES | COc1cc(C)cc(CCc2ccc(-c3ccc(CN(C)C)nc3)c3nncn23)c1.COc1cccc(F)c1CCc1ccc(-c2c(C)nn(CCO)c2C)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2ccc(N3CCOCC3)nc2)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2ccc(OCCS(C)(=O)=O)cc2)c2nncn12 |
| InChI | InChI=1S/C24H24FN5O2.C24H24FN3O4S.C24H27N5O.C22H24FN5O2/c1-31-22-4-2-3-21(25)20(22)9-7-18-6-8-19(24-28-27-16-30(18)24)17-5-10-23(26-15-17)29-11-13-32-14-12-29;1-31-23-5-3-4-22(25)21(23)13-9-18-8-12-20(24-27-26-16-28(18)24)17-6-10-19(11-7-17)32-14-15-33(2,29)30;1-17-11-18(13-22(12-17)30-4)5-8-21-9-10-23(24-27-26-16-29(21)24)19-6-7-20(25-14-19)15-28(2)3;1-14-21(15(2)28(26-14)11-12-29)18-10-8-16(27-13-24-25-22(18)27)7-9-17-19(23)5-4-6-20(17)30-3/h2-6,8,10,15-16H,7,9,11-14H2,1H3;3-8,10-12,16H,9,13-15H2,1-2H3;6-7,9-14,16H,5,8,15H2,1-4H3;4-6,8,10,13,29H,7,9,11-12H2,1-3H3 |
| InChIKey | AFLRWMBOOGATGK-UHFFFAOYSA-N |
| XLogP | 14.40 |
| TPSA | 280.59 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1714.00 |
| LogP ≤ 5 | 14.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine (CID 157098284) is 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine is COc1cc(C)cc(CCc2ccc(-c3ccc(CN(C)C)nc3)c3nncn23)c1.COc1cccc(F)c1CCc1ccc(-c2c(C)nn(CCO)c2C)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2ccc(N3CCOCC3)nc2)c2nncn12.COc1cccc(F)c1CCc1ccc(-c2ccc(OCCS(C)(=O)=O)cc2)c2nncn12.
What is the InChIKey of 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is AFLRWMBOOGATGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2.C24H24FN3O4S.C24H27N5O.C22H24FN5O2/c1-31-22-4-2-3-21(25)20(22)9-7-18-6-8-19(24-28-27-16-30(18)24)17-5-10-23(26-15-17)29-11-13-32-14-12-29;1-31-23-5-3-4-22(25)21(23)13-9-18-8-12-20(24-27-26-16-28(18)24)17-6-10-19(11-7-17)32-14-15-33(2,29)30;1-17-11-18(13-22(12-17)30-4)5-8-21-9-10-23(24-27-26-16-29(21)24)19-6-7-20(25-14-19)15-28(2)3;1-14-21(15(2)28(26-14)11-12-29)18-10-8-16(27-13-24-25-22(18)27)7-9-17-19(23)5-4-6-20(17)30-3/h2-6,8,10,15-16H,7,9,11-14H2,1H3;3-8,10-12,16H,9,13-15H2,1-2H3;6-7,9-14,16H,5,8,15H2,1-4H3;4-6,8,10,13,29H,7,9,11-12H2,1-3H3.
What are the key properties of 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine?
5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 1714.00 g/mol, XLogP of 14.40, 29 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 157098284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157098284 — identifiers, structure, computed properties (public domain)
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