1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine

C18H21F2N7 — CID 167916388

IUPAC1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine
SMILESNC1CCCN(Cc2cn(Cc3ccn(-c4c(F)cccc4F)n3)nn2)C1
InChIInChI=1S/C18H21F2N7/c19-16-4-1-5-17(20)18(16)27-8-6-14(23-27)11-26-12-15(22-24-26)10-25-7-2-3-13(21)9-25/h1,4-6,8,12-13H,2-3,7,9-11,21H2
InChIKeyYGYXKJUKOCYVNM-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.71
Rot. Bonds5

About 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine

1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine (PubChem CID 167916388) has the molecular formula C18H21F2N7 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine
PubChem CID167916388
Molecular FormulaC18H21F2N7
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine
SMILESNC1CCCN(Cc2cn(Cc3ccn(-c4c(F)cccc4F)n3)nn2)C1
InChIInChI=1S/C18H21F2N7/c19-16-4-1-5-17(20)18(16)27-8-6-14(23-27)11-26-12-15(22-24-26)10-25-7-2-3-13(21)9-25/h1,4-6,8,12-13H,2-3,7,9-11,21H2
InChIKeyYGYXKJUKOCYVNM-UHFFFAOYSA-N
XLogP1.71
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine?
The IUPAC name of 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine (CID 167916388) is 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine.
What is the SMILES notation for 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine?
The canonical SMILES for 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine is NC1CCCN(Cc2cn(Cc3ccn(-c4c(F)cccc4F)n3)nn2)C1.
What is the InChIKey of 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine?
The InChIKey is YGYXKJUKOCYVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7/c19-16-4-1-5-17(20)18(16)27-8-6-14(23-27)11-26-12-15(22-24-26)10-25-7-2-3-13(21)9-25/h1,4-6,8,12-13H,2-3,7,9-11,21H2.
What are the key properties of 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine?
1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine has a molecular weight of 373.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]triazol-4-yl]methyl]piperidin-3-amine is sourced from PubChem (CID 167916388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).