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

C27H30FN5O3S — CID 147059710

IUPAC8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCN1CCC(S(=O)(=O)c2ccc(-c3ccc(CCc4c(F)cccc4OC)n4cnnc34)cn2)CC1
InChIInChI=1S/C27H30FN5O3S/c1-3-32-15-13-21(14-16-32)37(34,35)26-12-7-19(17-29-26)22-10-8-20(33-18-30-31-27(22)33)9-11-23-24(28)5-4-6-25(23)36-2/h4-8,10,12,17-18,21H,3,9,11,13-16H2,1-2H3
InChIKeyBCXYPDFAKRBNJA-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.98
Rot. Bonds8

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

8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 147059710) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID147059710
Molecular FormulaC27H30FN5O3S
Molecular Weight523.63 g/mol
Exact Mass523.21
IUPAC Name8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCCN1CCC(S(=O)(=O)c2ccc(-c3ccc(CCc4c(F)cccc4OC)n4cnnc34)cn2)CC1
InChIInChI=1S/C27H30FN5O3S/c1-3-32-15-13-21(14-16-32)37(34,35)26-12-7-19(17-29-26)22-10-8-20(33-18-30-31-27(22)33)9-11-23-24(28)5-4-6-25(23)36-2/h4-8,10,12,17-18,21H,3,9,11,13-16H2,1-2H3
InChIKeyBCXYPDFAKRBNJA-UHFFFAOYSA-N
XLogP3.98
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

Darigabat
CID 76287260
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218012
2-(4-Methoxyphenyl)-7-phenyl-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine
CID 1214628
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
8-Methoxy-4-methyl-1-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 859763
5-(2-Methoxyphenyl)-3-(phenylsulfonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1480594
7-Ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine
CID 155563692
7-Methoxy-4-((6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylsulfinyl)quinoline
CID 25066989
US9580437, Example 28
CID 121432829

Frequently Asked Questions

What is the IUPAC name of 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine (CID 147059710) is 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine is CCN1CCC(S(=O)(=O)c2ccc(-c3ccc(CCc4c(F)cccc4OC)n4cnnc34)cn2)CC1.
What is the InChIKey of 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BCXYPDFAKRBNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-3-32-15-13-21(14-16-32)37(34,35)26-12-7-19(17-29-26)22-10-8-20(33-18-30-31-27(22)33)9-11-23-24(28)5-4-6-25(23)36-2/h4-8,10,12,17-18,21H,3,9,11,13-16H2,1-2H3.
What are the key properties of 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine?
8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 523.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(1-ethylpiperidin-4-yl)sulfonyl-3-pyridinyl]-5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 147059710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).