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

C21H22F2N8 — CID 118217096

IUPAC4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CC4CCC(F)(F)CC4)nnc3c2)n1
InChIInChI=1S/C21H22F2N8/c1-30-17(5-10-25-30)27-20-24-9-4-16(26-20)15-6-11-31-18(28-29-19(31)13-15)12-14-2-7-21(22,23)8-3-14/h4-6,9-11,13-14H,2-3,7-8,12H2,1H3,(H,24,26,27)
InChIKeyVNKSDVRDTDLYII-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.03
Rot. Bonds5

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

4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118217096) has the molecular formula C21H22F2N8 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118217096
Molecular FormulaC21H22F2N8
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(CC4CCC(F)(F)CC4)nnc3c2)n1
InChIInChI=1S/C21H22F2N8/c1-30-17(5-10-25-30)27-20-24-9-4-16(26-20)15-6-11-31-18(28-29-19(31)13-15)12-14-2-7-21(22,23)8-3-14/h4-6,9-11,13-14H,2-3,7-8,12H2,1H3,(H,24,26,27)
InChIKeyVNKSDVRDTDLYII-UHFFFAOYSA-N
XLogP4.03
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[(4,4-difluorocyclohexyl)methyl]-[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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118217096) is 4-[3-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)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-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(CC4CCC(F)(F)CC4)nnc3c2)n1.
What is the InChIKey of 4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is VNKSDVRDTDLYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8/c1-30-17(5-10-25-30)27-20-24-9-4-16(26-20)15-6-11-31-18(28-29-19(31)13-15)12-14-2-7-21(22,23)8-3-14/h4-6,9-11,13-14H,2-3,7-8,12H2,1H3,(H,24,26,27).
What are the key properties of 4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 424.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,4-difluorocyclohexyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118217096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).