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

C22H21FN4O3S — CID 157173259

IUPAC5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cccc(F)c1CCc1ccc(-c2cnc(S(C)(=O)=O)cc2C)c2nncn12
InChIInChI=1S/C22H21FN4O3S/c1-14-11-21(31(3,28)29)24-12-18(14)16-9-7-15(27-13-25-26-22(16)27)8-10-17-19(23)5-4-6-20(17)30-2/h4-7,9,11-13H,8,10H2,1-3H3
InChIKeyANSHUVGGZJXCPG-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.44
Rot. Bonds6

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

5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 157173259) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID157173259
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cccc(F)c1CCc1ccc(-c2cnc(S(C)(=O)=O)cc2C)c2nncn12
InChIInChI=1S/C22H21FN4O3S/c1-14-11-21(31(3,28)29)24-12-18(14)16-9-7-15(27-13-25-26-22(16)27)8-10-17-19(23)5-4-6-20(17)30-2/h4-7,9,11-13H,8,10H2,1-3H3
InChIKeyANSHUVGGZJXCPG-UHFFFAOYSA-N
XLogP3.44
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Darigabat
CID 76287260
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(3-methoxy-phenyl)-amine
CID 49838518
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 57502381
Pyrazolopyrimidine derivative 40
CID 90794095
Pyrazolopyrimidine derivative 39
CID 91020834
7-Methoxy-2-methylamino-5-pyridin-3-yl-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine
CID 58357768
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218012
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218025
N-[(2-fluoro-6-methoxyphenyl)methyl]-8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 132256891
8-(2,6-dimethyl-3-pyridinyl)-N-[(2-fluoro-6-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 138742511
2-(4-Methoxyphenyl)-7-phenyl-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine
CID 1214628
7-Ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 155525243

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 157173259) is 5-[2-(2-fluoro-6-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine is COc1cccc(F)c1CCc1ccc(-c2cnc(S(C)(=O)=O)cc2C)c2nncn12.
What is the InChIKey of 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is ANSHUVGGZJXCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14-11-21(31(3,28)29)24-12-18(14)16-9-7-15(27-13-25-26-22(16)27)8-10-17-19(23)5-4-6-20(17)30-2/h4-7,9,11-13H,8,10H2,1-3H3.
What are the key properties of 5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine?
5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 440.50 g/mol, XLogP of 3.44, 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-methoxyphenyl)ethyl]-8-(4-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 157173259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).