1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
C112H111F2N21O10S — CID 159936515
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(F)c(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)c1.COc1ccccc1CCc1ccc(-c2ccc(S(=O)(=O)C3CCNCC3)cc2)c2nncn12.COc1ccccc1CCc1ccc(-c2cnc(OC)c(F)c2)c2nncn12.COc1cncc(-c2ccc(CCc3ccccc3OC)n3cnnc23)c1.COc1ncc(-c2ccc(CCc3ccccc3OC)n3cnnc23)cn1
InChIInChI=1S/C26H28N4O3S.C24H25FN4O.C21H19FN4O2.C21H20N4O2.C20H19N5O2/c1-33-25-5-3-2-4-20(25)6-9-21-10-13-24(26-29-28-18-30(21)26)19-7-11-22(12-8-19)34(31,32)23-14-16-27-17-15-23;1-28(2)15-17-4-6-18(7-5-17)22-12-10-20(29-16-26-27-24(22)29)9-8-19-14-21(30-3)11-13-23(19)25;1-27-19-6-4-3-5-14(19)7-8-16-9-10-17(20-25-24-13-26(16)20)15-11-18(22)21(28-2)23-12-15;1-26-18-11-16(12-22-13-18)19-10-9-17(25-14-23-24-21(19)25)8-7-15-5-3-4-6-20(15)27-2;1-26-18-6-4-3-5-14(18)7-8-16-9-10-17(19-24-23-13-25(16)19)15-11-21-20(27-2)22-12-15/h2-5,7-8,10-13,18,23,27H,6,9,14-17H2,1H3;4-7,10-14,16H,8-9,15H2,1-3H3;3-6,9-13H,7-8H2,1-2H3;3-6,9-14H,7-8H2,1-2H3;3-6,9-13H,7-8H2,1-2H3
InChIKeyOAHYKMCYYTVMKI-UHFFFAOYSA-N
MW1981.32 g/mol
LogP18.42
Rot. Bonds32
About 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 159936515) has the molecular formula C112H111F2N21O10S and a molecular weight of 1981.32 g/mol. Its IUPAC name is 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.
Molecular Properties
| Compound Name | 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine |
|---|---|
| PubChem CID | 159936515 |
| Molecular Formula | C112H111F2N21O10S |
| Molecular Weight | 1981.32 g/mol |
| Exact Mass | 1979.85 |
| IUPAC Name | 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine |
| SMILES | COc1ccc(F)c(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)c1.COc1ccccc1CCc1ccc(-c2ccc(S(=O)(=O)C3CCNCC3)cc2)c2nncn12.COc1ccccc1CCc1ccc(-c2cnc(OC)c(F)c2)c2nncn12.COc1cncc(-c2ccc(CCc3ccccc3OC)n3cnnc23)c1.COc1ncc(-c2ccc(CCc3ccccc3OC)n3cnnc23)cn1 |
| InChI | InChI=1S/C26H28N4O3S.C24H25FN4O.C21H19FN4O2.C21H20N4O2.C20H19N5O2/c1-33-25-5-3-2-4-20(25)6-9-21-10-13-24(26-29-28-18-30(21)26)19-7-11-22(12-8-19)34(31,32)23-14-16-27-17-15-23;1-28(2)15-17-4-6-18(7-5-17)22-12-10-20(29-16-26-27-24(22)29)9-8-19-14-21(30-3)11-13-23(19)25;1-27-19-6-4-3-5-14(19)7-8-16-9-10-17(20-25-24-13-26(16)20)15-11-18(22)21(28-2)23-12-15;1-26-18-11-16(12-22-13-18)19-10-9-17(25-14-23-24-21(19)25)8-7-15-5-3-4-6-20(15)27-2;1-26-18-6-4-3-5-14(18)7-8-16-9-10-17(19-24-23-13-25(16)19)15-11-21-20(27-2)22-12-15/h2-5,7-8,10-13,18,23,27H,6,9,14-17H2,1H3;4-7,10-14,16H,8-9,15H2,1-3H3;3-6,9-13H,7-8H2,1-2H3;3-6,9-14H,7-8H2,1-2H3;3-6,9-13H,7-8H2,1-2H3 |
| InChIKey | OAHYKMCYYTVMKI-UHFFFAOYSA-N |
| XLogP | 18.42 |
| TPSA | 325.76 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1981.32 |
| LogP ≤ 5 | 18.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 159936515) is 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(F)c(CCc2ccc(-c3ccc(CN(C)C)cc3)c3nncn23)c1.COc1ccccc1CCc1ccc(-c2ccc(S(=O)(=O)C3CCNCC3)cc2)c2nncn12.COc1ccccc1CCc1ccc(-c2cnc(OC)c(F)c2)c2nncn12.COc1cncc(-c2ccc(CCc3ccccc3OC)n3cnnc23)c1.COc1ncc(-c2ccc(CCc3ccccc3OC)n3cnnc23)cn1.
What is the InChIKey of 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is OAHYKMCYYTVMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S.C24H25FN4O.C21H19FN4O2.C21H20N4O2.C20H19N5O2/c1-33-25-5-3-2-4-20(25)6-9-21-10-13-24(26-29-28-18-30(21)26)19-7-11-22(12-8-19)34(31,32)23-14-16-27-17-15-23;1-28(2)15-17-4-6-18(7-5-17)22-12-10-20(29-16-26-27-24(22)29)9-8-19-14-21(30-3)11-13-23(19)25;1-27-19-6-4-3-5-14(19)7-8-16-9-10-17(20-25-24-13-26(16)20)15-11-18(22)21(28-2)23-12-15;1-26-18-11-16(12-22-13-18)19-10-9-17(25-14-23-24-21(19)25)8-7-15-5-3-4-6-20(15)27-2;1-26-18-6-4-3-5-14(18)7-8-16-9-10-17(19-24-23-13-25(16)19)15-11-21-20(27-2)22-12-15/h2-5,7-8,10-13,18,23,27H,6,9,14-17H2,1H3;4-7,10-14,16H,8-9,15H2,1-3H3;3-6,9-13H,7-8H2,1-2H3;3-6,9-14H,7-8H2,1-2H3;3-6,9-13H,7-8H2,1-2H3.
What are the key properties of 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?
1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 1981.32 g/mol, XLogP of 18.42, 32 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(2-fluoro-5-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine;8-(5-fluoro-6-methoxy-3-pyridinyl)-5-[2-(2-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(2-methoxypyrimidin-5-yl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 159936515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159936515 — identifiers, structure, computed properties (public domain)
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