4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C26H25F2N9O — CID 118209511

IUPAC4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCN1CC(Oc2c(F)cccc2F)CC(c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)C1
InChIInChI=1S/C26H25F2N9O/c1-35-14-17(12-18(15-35)38-24-19(27)4-3-5-20(24)28)25-34-33-23-13-16(8-11-37(23)25)21-6-9-29-26(31-21)32-22-7-10-30-36(22)2/h3-11,13,17-18H,12,14-15H2,1-2H3,(H,29,31,32)
InChIKeyJVKFYJQOZIVFAD-UHFFFAOYSA-N
MW517.54 g/mol
LogP3.81
Rot. Bonds6

About 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118209511) has the molecular formula C26H25F2N9O and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118209511
Molecular FormulaC26H25F2N9O
Molecular Weight517.54 g/mol
Exact Mass517.22
IUPAC Name4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCN1CC(Oc2c(F)cccc2F)CC(c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)C1
InChIInChI=1S/C26H25F2N9O/c1-35-14-17(12-18(15-35)38-24-19(27)4-3-5-20(24)28)25-34-33-23-13-16(8-11-37(23)25)21-6-9-29-26(31-21)32-22-7-10-30-36(22)2/h3-11,13,17-18H,12,14-15H2,1-2H3,(H,29,31,32)
InChIKeyJVKFYJQOZIVFAD-UHFFFAOYSA-N
XLogP3.81
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118209511) is 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[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-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CN1CC(Oc2c(F)cccc2F)CC(c2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccn23)C1.
What is the InChIKey of 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is JVKFYJQOZIVFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9O/c1-35-14-17(12-18(15-35)38-24-19(27)4-3-5-20(24)28)25-34-33-23-13-16(8-11-37(23)25)21-6-9-29-26(31-21)32-22-7-10-30-36(22)2/h3-11,13,17-18H,12,14-15H2,1-2H3,(H,29,31,32).
What are the key properties of 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 517.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(2,6-difluorophenoxy)-1-methylpiperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118209511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).