3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid

C20H24F2N4O2 — CID 156826577

About 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 156826577) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid
• PubChem CID: 156826577
• Molecular Formula: C20H24F2N4O2
• Molecular Weight: 390.43 g/mol
• Exact Mass: 390.19
• IUPAC Name: 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid
• SMILES: CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(C(C)C)n1
• InChI: InChI=1S/C20H24F2N4O2/c1-4-16-12(7-13-8-17(19(27)28)26(24-13)11(2)3)5-6-18(23-16)25-9-14-15(10-25)20(14,21)22/h5-6,8,11,14-15H,4,7,9-10H2,1-3H3,(H,27,28)
• InChIKey: VQZWENUGDSQTQU-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid?

The IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid (CID 156826577) is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid is CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(C(C)C)n1.

What is the InChIKey of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid?

The InChIKey is VQZWENUGDSQTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-4-16-12(7-13-8-17(19(27)28)26(24-13)11(2)3)5-6-18(23-16)25-9-14-15(10-25)20(14,21)22/h5-6,8,11,14-15H,4,7,9-10H2,1-3H3,(H,27,28).

What are the key properties of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid?

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 390.43 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 156826577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).