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

C18H18F2N2O2S — CID 156826478

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

5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (PubChem CID 156826478) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
• PubChem CID: 156826478
• Molecular Formula: C18H18F2N2O2S
• Molecular Weight: 364.42 g/mol
• Exact Mass: 364.11
• IUPAC Name: 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid
• SMILES: CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1ccc(C(=O)O)s1
• InChI: InChI=1S/C18H18F2N2O2S/c1-2-14-10(7-11-4-5-15(25-11)17(23)24)3-6-16(21-14)22-8-12-13(9-22)18(12,19)20/h3-6,12-13H,2,7-9H2,1H3,(H,23,24)
• InChIKey: PDZLYFSRPFRFLA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid (CID 156826478) is 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is CCc1nc(N2CC3C(C2)C3(F)F)ccc1Cc1ccc(C(=O)O)s1.

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

The InChIKey is PDZLYFSRPFRFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-2-14-10(7-11-4-5-15(25-11)17(23)24)3-6-16(21-14)22-8-12-13(9-22)18(12,19)20/h3-6,12-13H,2,7-9H2,1H3,(H,23,24).

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

5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156826478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).