2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C21H14Cl2F4N4S — CID 122430886

About 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 122430886) has the molecular formula C21H14Cl2F4N4S and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• PubChem CID: 122430886
• Molecular Formula: C21H14Cl2F4N4S
• Molecular Weight: 501.34 g/mol
• Exact Mass: 500.03
• IUPAC Name: 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• SMILES: CCSc1ccc(-c2cc(Cl)c(F)c(Cl)c2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C21H14Cl2F4N4S/c1-3-32-16-5-4-13(10-6-11(22)18(24)12(23)7-10)29-19(16)20-30-14-8-17(21(25,26)27)28-9-15(14)31(20)2/h4-9H,3H2,1-2H3
• InChIKey: IQCKFSJQPKMFJA-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The IUPAC name of 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 122430886) is 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCSc1ccc(-c2cc(Cl)c(F)c(Cl)c2)nc1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The InChIKey is IQCKFSJQPKMFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F4N4S/c1-3-32-16-5-4-13(10-6-11(22)18(24)12(23)7-10)29-19(16)20-30-14-8-17(21(25,26)27)28-9-15(14)31(20)2/h4-9H,3H2,1-2H3.

What are the key properties of 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 501.34 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 122430886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).