2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C20H18ClF3N4S — CID 145301709

About 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 145301709) has the molecular formula C20H18ClF3N4S and a molecular weight of 438.91 g/mol. Its IUPAC name is 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• PubChem CID: 145301709
• Molecular Formula: C20H18ClF3N4S
• Molecular Weight: 438.91 g/mol
• Exact Mass: 438.09
• IUPAC Name: 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
• SMILES: C/C=C\C(Cl)=C/c1cnc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(SCC)c1
• InChI: InChI=1S/C20H18ClF3N4S/c1-4-6-13(21)7-12-8-16(29-5-2)18(26-10-12)19-27-14-9-17(20(22,23)24)25-11-15(14)28(19)3/h4,6-11H,5H2,1-3H3/b6-4-,13-7+
• InChIKey: CNDLGIIPGAABRI-FMEHWCPISA-N
• XLogP: 6.32
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.91
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The IUPAC name of 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 145301709) is 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is C/C=C\C(Cl)=C/c1cnc(-c2nc3cc(C(F)(F)F)ncc3n2C)c(SCC)c1.

What is the InChIKey of 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

The InChIKey is CNDLGIIPGAABRI-FMEHWCPISA-N. The full InChI is InChI=1S/C20H18ClF3N4S/c1-4-6-13(21)7-12-8-16(29-5-2)18(26-10-12)19-27-14-9-17(20(22,23)24)25-11-15(14)28(19)3/h4,6-11H,5H2,1-3H3/b6-4-,13-7+.

What are the key properties of 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?

2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 438.91 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1E,3Z)-2-chloropenta-1,3-dienyl]-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 145301709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).