1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile

C20H17F3N4S — CID 146269029

About 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile

1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 146269029) has the molecular formula C20H17F3N4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 146269029
• Molecular Formula: C20H17F3N4S
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.11
• IUPAC Name: 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: CCSc1cc(C2(C#N)CC2)ccc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C20H17F3N4S/c1-3-28-16-8-12(19(11-24)6-7-19)4-5-13(16)18-26-14-9-17(20(21,22)23)25-10-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: LGFNIUAWIQJRFO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile (CID 146269029) is 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile is CCSc1cc(C2(C#N)CC2)ccc1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is LGFNIUAWIQJRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4S/c1-3-28-16-8-12(19(11-24)6-7-19)4-5-13(16)18-26-14-9-17(20(21,22)23)25-10-15(14)27(18)2/h4-5,8-10H,3,6-7H2,1-2H3.

What are the key properties of 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile?

1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 146269029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).