1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

C16H17F2N5O3 — CID 156826459

About 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (PubChem CID 156826459) has the molecular formula C16H17F2N5O3 and a molecular weight of 365.34 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
• PubChem CID: 156826459
• Molecular Formula: C16H17F2N5O3
• Molecular Weight: 365.34 g/mol
• Exact Mass: 365.13
• IUPAC Name: 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
• SMILES: COCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)nn1
• InChI: InChI=1S/C16H17F2N5O3/c1-26-8-13-9(4-23-7-12(15(24)25)20-21-23)2-3-14(19-13)22-5-10-11(6-22)16(10,17)18/h2-3,7,10-11H,4-6,8H2,1H3,(H,24,25)
• InChIKey: CLXANBABQVIGEP-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.34
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid (CID 156826459) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-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)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is COCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)nn1.

What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

The InChIKey is CLXANBABQVIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3/c1-26-8-13-9(4-23-7-12(15(24)25)20-21-23)2-3-14(19-13)22-5-10-11(6-22)16(10,17)18/h2-3,7,10-11H,4-6,8H2,1H3,(H,24,25).

What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid?

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid has a molecular weight of 365.34 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 156826459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).