2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

C21H20F5N5OS — CID 156895221

About 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 156895221) has the molecular formula C21H20F5N5OS and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 156895221
• Molecular Formula: C21H20F5N5OS
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile
• SMILES: CCSc1cc(C(C)(C)C#N)cnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C
• InChI: InChI=1S/C21H20F5N5OS/c1-5-33-16-6-12(19(2,3)10-27)8-29-17(16)13-7-14-15(9-28-13)31(18(32)30(14)4)11-20(22,23)21(24,25)26/h6-9H,5,11H2,1-4H3
• InChIKey: SELPRUWHUOWBEA-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 76.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 156895221) is 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is CCSc1cc(C(C)(C)C#N)cnc1-c1cc2c(cn1)n(CC(F)(F)C(F)(F)F)c(=O)n2C.

What is the InChIKey of 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

The InChIKey is SELPRUWHUOWBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5OS/c1-5-33-16-6-12(19(2,3)10-27)8-29-17(16)13-7-14-15(9-28-13)31(18(32)30(14)4)11-20(22,23)21(24,25)26/h6-9H,5,11H2,1-4H3.

What are the key properties of 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile?

2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 485.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethylsulfanyl-6-[1-methyl-2-oxo-3-(2,2,3,3,3-pentafluoropropyl)imidazo[4,5-c]pyridin-6-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 156895221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).