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

C19H22F2N4O2 — CID 156825946

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

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid (PubChem CID 156825946) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 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-ethylpyrazole-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-ethylpyrazole-5-carboxylic acid
• PubChem CID: 156825946
• Molecular Formula: C19H22F2N4O2
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.17
• IUPAC Name: 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid
• SMILES: CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(CC)n1
• InChI: InChI=1S/C19H22F2N4O2/c1-3-15-11(7-12-8-16(18(26)27)25(4-2)23-12)5-6-17(22-15)24-9-13-14(10-24)19(13,20)21/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3,(H,26,27)
• InChIKey: MFOIIMHEHQTHQG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	2.85
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-ethylpyrazole-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-ethylpyrazole-5-carboxylic acid (CID 156825946) is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-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-ethylpyrazole-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-ethylpyrazole-5-carboxylic acid is CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1cc(C(=O)O)n(CC)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-ethylpyrazole-5-carboxylic acid?

The InChIKey is MFOIIMHEHQTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-3-15-11(7-12-8-16(18(26)27)25(4-2)23-12)5-6-17(22-15)24-9-13-14(10-24)19(13,20)21/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3,(H,26,27).

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-ethylpyrazole-5-carboxylic acid?

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 2.85, 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-ethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 156825946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).