2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid

C28H30F3N5O4S — CID 142752003

About 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid

2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid (PubChem CID 142752003) has the molecular formula C28H30F3N5O4S and a molecular weight of 589.64 g/mol. Its IUPAC name is 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
• PubChem CID: 142752003
• Molecular Formula: C28H30F3N5O4S
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.20
• IUPAC Name: 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
• SMILES: CCCC1CCN(c2nccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)C2CC(C(=O)O)C12
• InChI: InChI=1S/C28H30F3N5O4S/c1-3-6-17-12-14-36(21-15-19(24(17)21)26(37)38)27-32-13-11-23(34-27)41(39,40)35-22-10-9-20(28(29,30)31)25(33-22)18-8-5-4-7-16(18)2/h4-5,7-11,13,17,19,21,24H,3,6,12,14-15H2,1-2H3,(H,33,35)(H,37,38)
• InChIKey: KGSDTLPHWVBOFO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

The IUPAC name of 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid (CID 142752003) is 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid.

What is the SMILES notation for 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

The canonical SMILES for 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid is CCCC1CCN(c2nccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(-c4ccccc4C)n3)n2)C2CC(C(=O)O)C12.

What is the InChIKey of 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

The InChIKey is KGSDTLPHWVBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4S/c1-3-6-17-12-14-36(21-15-19(24(17)21)26(37)38)27-32-13-11-23(34-27)41(39,40)35-22-10-9-20(28(29,30)31)25(33-22)18-8-5-4-7-16(18)2/h4-5,7-11,13,17,19,21,24H,3,6,12,14-15H2,1-2H3,(H,33,35)(H,37,38).

What are the key properties of 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid?

2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid has a molecular weight of 589.64 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]pyrimidin-2-yl]-5-propyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid is sourced from PubChem (CID 142752003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).