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

C21H16ClFN8 — CID 118216691

IUPAC4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(-c3ccn4c(Cc5ccc(Cl)c(F)c5)nnc4c3)n2)cn1
InChIInChI=1S/C21H16ClFN8/c1-30-12-15(11-25-30)26-21-24-6-4-18(27-21)14-5-7-31-19(28-29-20(31)10-14)9-13-2-3-16(22)17(23)8-13/h2-8,10-12H,9H2,1H3,(H,24,26,27)
InChIKeyXBPLIMQWQLODEE-UHFFFAOYSA-N
MW434.87 g/mol
LogP4.05
Rot. Bonds5

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

4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 118216691) has the molecular formula C21H16ClFN8 and a molecular weight of 434.87 g/mol. Its IUPAC name is 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID118216691
Molecular FormulaC21H16ClFN8
Molecular Weight434.87 g/mol
Exact Mass434.12
IUPAC Name4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(-c3ccn4c(Cc5ccc(Cl)c(F)c5)nnc4c3)n2)cn1
InChIInChI=1S/C21H16ClFN8/c1-30-12-15(11-25-30)26-21-24-6-4-18(27-21)14-5-7-31-19(28-29-20(31)10-14)9-13-2-3-16(22)17(23)8-13/h2-8,10-12H,9H2,1H3,(H,24,26,27)
InChIKeyXBPLIMQWQLODEE-UHFFFAOYSA-N
XLogP4.05
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 118216691) is 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is Cn1cc(Nc2nccc(-c3ccn4c(Cc5ccc(Cl)c(F)c5)nnc4c3)n2)cn1.
What is the InChIKey of 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is XBPLIMQWQLODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN8/c1-30-12-15(11-25-30)26-21-24-6-4-18(27-21)14-5-7-31-19(28-29-20(31)10-14)9-13-2-3-16(22)17(23)8-13/h2-8,10-12H,9H2,1H3,(H,24,26,27).
What are the key properties of 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 434.87 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chloro-3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).