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

C21H17FN6O — CID 138741971

IUPAC5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile
SMILESCOc1cccc(F)c1CNc1ccc(-c2ccc(C#N)nc2C)c2nncn12
InChIInChI=1S/C21H17FN6O/c1-13-15(7-6-14(10-23)26-13)16-8-9-20(28-12-25-27-21(16)28)24-11-17-18(22)4-3-5-19(17)29-2/h3-9,12,24H,11H2,1-2H3
InChIKeyUMGPOPYPUIZYHV-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.73
Rot. Bonds5

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

5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile (PubChem CID 138741971) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile
PubChem CID138741971
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile
SMILESCOc1cccc(F)c1CNc1ccc(-c2ccc(C#N)nc2C)c2nncn12
InChIInChI=1S/C21H17FN6O/c1-13-15(7-6-14(10-23)26-13)16-8-9-20(28-12-25-27-21(16)28)24-11-17-18(22)4-3-5-19(17)29-2/h3-9,12,24H,11H2,1-2H3
InChIKeyUMGPOPYPUIZYHV-UHFFFAOYSA-N
XLogP3.73
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile (CID 138741971) is 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile is COc1cccc(F)c1CNc1ccc(-c2ccc(C#N)nc2C)c2nncn12.
What is the InChIKey of 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile?
The InChIKey is UMGPOPYPUIZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O/c1-13-15(7-6-14(10-23)26-13)16-8-9-20(28-12-25-27-21(16)28)24-11-17-18(22)4-3-5-19(17)29-2/h3-9,12,24H,11H2,1-2H3.
What are the key properties of 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile?
5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile has a molecular weight of 388.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-fluoro-6-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-methylpyridine-2-carbonitrile is sourced from PubChem (CID 138741971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).