1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

C14H13F2N5O2 — CID 156826184

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)nn1
InChIInChI=1S/C14H13F2N5O2/c15-14(16)9-5-20(6-10(9)14)12-2-1-8(3-17-12)4-21-7-11(13(22)23)18-19-21/h1-3,7,9-10H,4-6H2,(H,22,23)
InChIKeyIJKSOJBKONSHLJ-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.12
Rot. Bonds4

About 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (PubChem CID 156826184) has the molecular formula C14H13F2N5O2 and a molecular weight of 321.29 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
PubChem CID156826184
Molecular FormulaC14H13F2N5O2
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)nn1
InChIInChI=1S/C14H13F2N5O2/c15-14(16)9-5-20(6-10(9)14)12-2-1-8(3-17-12)4-21-7-11(13(22)23)18-19-21/h1-3,7,9-10H,4-6H2,(H,22,23)
InChIKeyIJKSOJBKONSHLJ-UHFFFAOYSA-N
XLogP1.12
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (CID 156826184) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)nn1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
The InChIKey is IJKSOJBKONSHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O2/c15-14(16)9-5-20(6-10(9)14)12-2-1-8(3-17-12)4-21-7-11(13(22)23)18-19-21/h1-3,7,9-10H,4-6H2,(H,22,23).
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid has a molecular weight of 321.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 156826184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).