5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine

C27H29FN4O3S — CID 159716222

IUPAC5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(F)ccc1CCc1ccc(-c2ccc(S(=O)(=O)C3CCN(C)CC3)cc2)c2nncn12
InChIInChI=1S/C27H29FN4O3S/c1-31-15-13-24(14-16-31)36(33,34)23-10-5-19(6-11-23)25-12-9-22(32-18-29-30-27(25)32)8-4-20-3-7-21(28)17-26(20)35-2/h3,5-7,9-12,17-18,24H,4,8,13-16H2,1-2H3
InChIKeyMZLUMEIEFYQVMM-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.20
Rot. Bonds7

About 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine

5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 159716222) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID159716222
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cc(F)ccc1CCc1ccc(-c2ccc(S(=O)(=O)C3CCN(C)CC3)cc2)c2nncn12
InChIInChI=1S/C27H29FN4O3S/c1-31-15-13-24(14-16-31)36(33,34)23-10-5-19(6-11-23)25-12-9-22(32-18-29-30-27(25)32)8-4-20-3-7-21(28)17-26(20)35-2/h3,5-7,9-12,17-18,24H,4,8,13-16H2,1-2H3
InChIKeyMZLUMEIEFYQVMM-UHFFFAOYSA-N
XLogP4.20
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.20
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
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
4-[3-(4-Cyclopropylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 90218258
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-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine
CID 155511716
7-Ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 155525243
4-[3-(2-Ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 155567390

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 159716222) is 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine is COc1cc(F)ccc1CCc1ccc(-c2ccc(S(=O)(=O)C3CCN(C)CC3)cc2)c2nncn12.
What is the InChIKey of 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is MZLUMEIEFYQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-31-15-13-24(14-16-31)36(33,34)23-10-5-19(6-11-23)25-12-9-22(32-18-29-30-27(25)32)8-4-20-3-7-21(28)17-26(20)35-2/h3,5-7,9-12,17-18,24H,4,8,13-16H2,1-2H3.
What are the key properties of 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine?
5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 508.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-2-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 159716222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).