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

C45H26F8N8O4S2 — CID 161413085

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

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate (PubChem CID 161413085) has the molecular formula C45H26F8N8O4S2 and a molecular weight of 958.87 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;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate
• PubChem CID: 161413085
• Molecular Formula: C45H26F8N8O4S2
• Molecular Weight: 958.87 g/mol
• Exact Mass: 958.14
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(-n2c(=S)n(-c3ccc(C#N)c(C(F)(F)F)c3)c3nccc(C)c32)cc1F.Cc1ccnc2c1n(-c1ccc(C(=O)O)c(F)c1)c(=S)n2-c1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H14F4N4O2S.C22H12F4N4O2S/c1-12-7-8-29-20-19(12)30(15-5-6-16(18(24)10-15)21(32)33-2)22(34)31(20)14-4-3-13(11-28)17(9-14)23(25,26)27;1-11-6-7-28-19-18(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/h3-10H,1-2H3;2-9H,1H3,(H,31,32)
• InChIKey: VVSSBWMKRPELLY-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 156.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.87
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate (CID 161413085) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate.

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

The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate is COC(=O)c1ccc(-n2c(=S)n(-c3ccc(C#N)c(C(F)(F)F)c3)c3nccc(C)c32)cc1F.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;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate?

The InChIKey is VVSSBWMKRPELLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O2S.C22H12F4N4O2S/c1-12-7-8-29-20-19(12)30(15-5-6-16(18(24)10-15)21(32)33-2)22(34)31(20)14-4-3-13(11-28)17(9-14)23(25,26)27;1-11-6-7-28-19-18(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/h3-10H,1-2H3;2-9H,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;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate?

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoic acid;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate has a molecular weight of 958.87 g/mol, XLogP of 11.25, 6 rotatable bonds, 1 hydrogen bond donors, and 13 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;methyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 161413085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).