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

C17H18F2N4O2 — CID 156826287

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 156826287) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
• PubChem CID: 156826287
• Molecular Formula: C17H18F2N4O2
• Molecular Weight: 348.35 g/mol
• Exact Mass: 348.14
• IUPAC Name: 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
• SMILES: CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1
• InChI: InChI=1S/C17H18F2N4O2/c1-2-14-10(6-23-7-11(5-20-23)16(24)25)3-4-15(21-14)22-8-12-13(9-22)17(12,18)19/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,24,25)
• InChIKey: XFPTXQKFSNTEEZ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.35
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid (CID 156826287) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)O)cn1.

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

The InChIKey is XFPTXQKFSNTEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-2-14-10(6-23-7-11(5-20-23)16(24)25)3-4-15(21-14)22-8-12-13(9-22)17(12,18)19/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,24,25).

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

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156826287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).