2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid

C29H31F3N4O4S — CID 134306478

About 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid

2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid (PubChem CID 134306478) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
• PubChem CID: 134306478
• Molecular Formula: C29H31F3N4O4S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.20
• IUPAC Name: 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
• SMILES: CCCC1CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)C2CC(C(=O)O)C12
• InChI: InChI=1S/C29H31F3N4O4S/c1-3-7-18-14-15-36(22-16-20(26(18)22)28(37)38)24-10-6-11-25(34-24)41(39,40)35-23-13-12-21(29(30,31)32)27(33-23)19-9-5-4-8-17(19)2/h4-6,8-13,18,20,22,26H,3,7,14-16H2,1-2H3,(H,33,35)(H,37,38)
• InChIKey: NDCGAMCJGNYIIU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

The IUPAC name of 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid (CID 134306478) is 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid.

What is the SMILES notation for 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

The canonical SMILES for 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid is CCCC1CCN(c2cccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)C2CC(C(=O)O)C12.

What is the InChIKey of 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

The InChIKey is NDCGAMCJGNYIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-3-7-18-14-15-36(22-16-20(26(18)22)28(37)38)24-10-6-11-25(34-24)41(39,40)35-23-13-12-21(29(30,31)32)27(33-23)19-9-5-4-8-17(19)2/h4-6,8-13,18,20,22,26H,3,7,14-16H2,1-2H3,(H,33,35)(H,37,38).

What are the key properties of 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid has a molecular weight of 588.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid is sourced from PubChem (CID 134306478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).