5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine

C23H23FN4O3S — CID 159136169

IUPAC5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(C)cc(F)c1CCc1ccc(-c2cnc(S(C)(=O)=O)cc2C)c2nncn12
InChIInChI=1S/C23H23FN4O3S/c1-14-9-20(24)18(21(10-14)31-3)8-6-16-5-7-17(23-27-26-13-28(16)23)19-12-25-22(11-15(19)2)32(4,29)30/h5,7,9-13H,6,8H2,1-4H3
InChIKeyBIFUTYNLMQMUKS-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.74
Rot. Bonds6

About 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine

5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 159136169) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID159136169
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(C)cc(F)c1CCc1ccc(-c2cnc(S(C)(=O)=O)cc2C)c2nncn12
InChIInChI=1S/C23H23FN4O3S/c1-14-9-20(24)18(21(10-14)31-3)8-6-16-5-7-17(23-27-26-13-28(16)23)19-12-25-22(11-15(19)2)32(4,29)30/h5,7,9-13H,6,8H2,1-4H3
InChIKeyBIFUTYNLMQMUKS-UHFFFAOYSA-N
XLogP3.74
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218025
7-Ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 155525243
3-(Benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 58357636
US9580437, Example 56
CID 121432834
US9580437, Example 127
CID 121432970
US9580437, Example 139
CID 121432985
5-(2-Methoxyphenyl)-3-(phenylsulfonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1480594
6-(5-fluoro-3-pyridinyl)-N-[(3-methoxyphenyl)methyl]imidazo[1,2-b]pyridazine-3-sulfonamide
CID 145967459
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379800
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379801
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[2-(3-methylsulfonylphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379803
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[1-(3-methylsulfonylphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379804

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 159136169) is 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine is COc1cc(C)cc(F)c1CCc1ccc(-c2cnc(S(C)(=O)=O)cc2C)c2nncn12.
What is the InChIKey of 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BIFUTYNLMQMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-14-9-20(24)18(21(10-14)31-3)8-6-16-5-7-17(23-27-26-13-28(16)23)19-12-25-22(11-15(19)2)32(4,29)30/h5,7,9-13H,6,8H2,1-4H3.
What are the key properties of 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine?
5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 454.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluoro-6-methoxy-4-methylphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 159136169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).