2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide

C23H15F4N5OS — CID 155606055

About 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide

2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide (PubChem CID 155606055) has the molecular formula C23H15F4N5OS and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide
• PubChem CID: 155606055
• Molecular Formula: C23H15F4N5OS
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.09
• IUPAC Name: 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide
• SMILES: [C-]#[N+]c1ccc(-n2c(=S)n(-c3ccc(C(=O)NC)c(F)c3)c3c(C)ccnc32)cc1C(F)(F)F
• InChI: InChI=1S/C23H15F4N5OS/c1-12-8-9-30-20-19(12)31(14-4-6-15(17(24)11-14)21(33)29-3)22(34)32(20)13-5-7-18(28-2)16(10-13)23(25,26)27/h4-11H,1,3H3,(H,29,33)
• InChIKey: QQGOKRUHKZXTTR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 56.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide?

The IUPAC name of 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide (CID 155606055) is 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide.

What is the SMILES notation for 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide?

The canonical SMILES for 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide is [C-]#[N+]c1ccc(-n2c(=S)n(-c3ccc(C(=O)NC)c(F)c3)c3c(C)ccnc32)cc1C(F)(F)F.

What is the InChIKey of 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide?

The InChIKey is QQGOKRUHKZXTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N5OS/c1-12-8-9-30-20-19(12)31(14-4-6-15(17(24)11-14)21(33)29-3)22(34)32(20)13-5-7-18(28-2)16(10-13)23(25,26)27/h4-11H,1,3H3,(H,29,33).

What are the key properties of 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide?

2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide has a molecular weight of 485.47 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 155606055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).