5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid

C26H24F4N4O4S — CID 134308360

About 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid

5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 134308360) has the molecular formula C26H24F4N4O4S and a molecular weight of 564.56 g/mol. Its IUPAC name is 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
• PubChem CID: 134308360
• Molecular Formula: C26H24F4N4O4S
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.15
• IUPAC Name: 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
• SMILES: Cc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCCC4(CC4C(=O)O)C3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C26H24F4N4O4S/c1-15-16(5-2-6-19(15)27)23-17(26(28,29)30)9-10-20(31-23)33-39(37,38)22-8-3-7-21(32-22)34-12-4-11-25(14-34)13-18(25)24(35)36/h2-3,5-10,18H,4,11-14H2,1H3,(H,31,33)(H,35,36)
• InChIKey: WHXMGNBVKYQCPM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid?

The IUPAC name of 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid (CID 134308360) is 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid is Cc1c(F)cccc1-c1nc(NS(=O)(=O)c2cccc(N3CCCC4(CC4C(=O)O)C3)n2)ccc1C(F)(F)F.

What is the InChIKey of 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid?

The InChIKey is WHXMGNBVKYQCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O4S/c1-15-16(5-2-6-19(15)27)23-17(26(28,29)30)9-10-20(31-23)33-39(37,38)22-8-3-7-21(32-22)34-12-4-11-25(14-34)13-18(25)24(35)36/h2-3,5-10,18H,4,11-14H2,1H3,(H,31,33)(H,35,36).

What are the key properties of 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid?

5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 564.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[6-(3-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 134308360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).