5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile

C22H18FN5O — CID 146855528

IUPAC5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile
SMILESCOc1cccc(F)c1CCc1ccc(-c2cnc(C#N)cc2C)c2nncn12
InChIInChI=1S/C22H18FN5O/c1-14-10-15(11-24)25-12-19(14)17-8-6-16(28-13-26-27-22(17)28)7-9-18-20(23)4-3-5-21(18)29-2/h3-6,8,10,12-13H,7,9H2,1-2H3
InChIKeySJNDKJPXIFSMSS-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.90
Rot. Bonds5

About 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile

5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile (PubChem CID 146855528) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile
PubChem CID146855528
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile
SMILESCOc1cccc(F)c1CCc1ccc(-c2cnc(C#N)cc2C)c2nncn12
InChIInChI=1S/C22H18FN5O/c1-14-10-15(11-24)25-12-19(14)17-8-6-16(28-13-26-27-22(17)28)7-9-18-20(23)4-3-5-21(18)29-2/h3-6,8,10,12-13H,7,9H2,1-2H3
InChIKeySJNDKJPXIFSMSS-UHFFFAOYSA-N
XLogP3.90
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile (CID 146855528) is 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile is COc1cccc(F)c1CCc1ccc(-c2cnc(C#N)cc2C)c2nncn12.
What is the InChIKey of 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile?
The InChIKey is SJNDKJPXIFSMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-14-10-15(11-24)25-12-19(14)17-8-6-16(28-13-26-27-22(17)28)7-9-18-20(23)4-3-5-21(18)29-2/h3-6,8,10,12-13H,7,9H2,1-2H3.
What are the key properties of 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile?
5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile has a molecular weight of 387.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 146855528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).