4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid

C22H12F4N4O2S — CID 148658463

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid (PubChem CID 148658463) has the molecular formula C22H12F4N4O2S and a molecular weight of 472.42 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid
• PubChem CID: 148658463
• Molecular Formula: C22H12F4N4O2S
• Molecular Weight: 472.42 g/mol
• Exact Mass: 472.06
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid
• SMILES: Cc1ccnc2c1n(-c1ccc(C(=O)O)c(F)c1)c(=S)n2-c1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H12F4N4O2S/c1-11-6-7-28-19-18(11)29(14-4-5-15(20(31)32)17(23)9-14)21(33)30(19)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-9H,1H3,(H,31,32)
• InChIKey: NNHOKYKOEOGNIJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid?

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid (CID 148658463) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid is Cc1ccnc2c1n(-c1ccc(C(=O)O)c(F)c1)c(=S)n2-c1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid?

The InChIKey is NNHOKYKOEOGNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N4O2S/c1-11-6-7-28-19-18(11)29(14-4-5-15(20(31)32)17(23)9-14)21(33)30(19)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-9H,1H3,(H,31,32).

What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid?

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid has a molecular weight of 472.42 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 148658463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).