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

C22H18F2N8O — CID 118216473

IUPAC4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4cccc(OC(F)F)c4)nnc3c2)n1
InChIInChI=1S/C22H18F2N8O/c1-31-18(6-9-26-31)28-22-25-8-5-17(27-22)15-7-10-32-19(29-30-20(32)13-15)12-14-3-2-4-16(11-14)33-21(23)24/h2-11,13,21H,12H2,1H3,(H,25,27,28)
InChIKeyVVENUPHXJNCIFY-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.86
Rot. Bonds7

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

4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216473) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216473
Molecular FormulaC22H18F2N8O
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4cccc(OC(F)F)c4)nnc3c2)n1
InChIInChI=1S/C22H18F2N8O/c1-31-18(6-9-26-31)28-22-25-8-5-17(27-22)15-7-10-32-19(29-30-20(32)13-15)12-14-3-2-4-16(11-14)33-21(23)24/h2-11,13,21H,12H2,1H3,(H,25,27,28)
InChIKeyVVENUPHXJNCIFY-UHFFFAOYSA-N
XLogP3.86
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(difluoromethoxy)phenyl]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-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216473) is 4-[3-[[3-(difluoromethoxy)phenyl]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-[[3-(difluoromethoxy)phenyl]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-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(Cc4cccc(OC(F)F)c4)nnc3c2)n1.
What is the InChIKey of 4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is VVENUPHXJNCIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N8O/c1-31-18(6-9-26-31)28-22-25-8-5-17(27-22)15-7-10-32-19(29-30-20(32)13-15)12-14-3-2-4-16(11-14)33-21(23)24/h2-11,13,21H,12H2,1H3,(H,25,27,28).
What are the key properties of 4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 448.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(difluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).