5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid

C26H25F3N4O2S — CID 166716961

About 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid

5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 166716961) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
• PubChem CID: 166716961
• Molecular Formula: C26H25F3N4O2S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.17
• IUPAC Name: 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
• SMILES: Cc1ccccc1-c1nc(NSc2cccc(N3CCCC4(CC4C(=O)O)C3)n2)ccc1C(F)(F)F
• InChI: InChI=1S/C26H25F3N4O2S/c1-16-6-2-3-7-17(16)23-18(26(27,28)29)10-11-20(30-23)32-36-22-9-4-8-21(31-22)33-13-5-12-25(15-33)14-19(25)24(34)35/h2-4,6-11,19H,5,12-15H2,1H3,(H,30,32)(H,34,35)
• InChIKey: LCOKBLBJVOLJFI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid (CID 166716961) is 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid.

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

The canonical SMILES for 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccccc1-c1nc(NSc2cccc(N3CCCC4(CC4C(=O)O)C3)n2)ccc1C(F)(F)F.

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

The InChIKey is LCOKBLBJVOLJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c1-16-6-2-3-7-17(16)23-18(26(27,28)29)10-11-20(30-23)32-36-22-9-4-8-21(31-22)33-13-5-12-25(15-33)14-19(25)24(34)35/h2-4,6-11,19H,5,12-15H2,1H3,(H,30,32)(H,34,35).

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

5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 514.57 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 166716961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).