4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C21H16F2N8 — CID 118216957

IUPAC4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4ccc(F)cc4F)nnc3c2)n1
InChIInChI=1S/C21H16F2N8/c1-30-18(5-8-25-30)27-21-24-7-4-17(26-21)14-6-9-31-19(28-29-20(31)11-14)10-13-2-3-15(22)12-16(13)23/h2-9,11-12H,10H2,1H3,(H,24,26,27)
InChIKeyIBRJQXXXOXCLIZ-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.53
Rot. Bonds5

About 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216957) has the molecular formula C21H16F2N8 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216957
Molecular FormulaC21H16F2N8
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Name4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4ccc(F)cc4F)nnc3c2)n1
InChIInChI=1S/C21H16F2N8/c1-30-18(5-8-25-30)27-21-24-7-4-17(26-21)14-6-9-31-19(28-29-20(31)11-14)10-13-2-3-15(22)12-16(13)23/h2-9,11-12H,10H2,1H3,(H,24,26,27)
InChIKeyIBRJQXXXOXCLIZ-UHFFFAOYSA-N
XLogP3.53
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216957) is 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(Cc4ccc(F)cc4F)nnc3c2)n1.
What is the InChIKey of 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is IBRJQXXXOXCLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N8/c1-30-18(5-8-25-30)27-21-24-7-4-17(26-21)14-6-9-31-19(28-29-20(31)11-14)10-13-2-3-15(22)12-16(13)23/h2-9,11-12H,10H2,1H3,(H,24,26,27).
What are the key properties of 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 418.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,4-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).