2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile

C21H21F3N4O4S — CID 134466847

About 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile

2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile (PubChem CID 134466847) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 134466847
• Molecular Formula: C21H21F3N4O4S
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.12
• IUPAC Name: 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile
• SMILES: CCS(=O)(=O)c1cc(C(C)(C)C#N)ccc1-c1nc2cc(C(F)(F)F)n(OC)c(=O)c2n1C
• InChI: InChI=1S/C21H21F3N4O4S/c1-6-33(30,31)15-9-12(20(2,3)11-25)7-8-13(15)18-26-14-10-16(21(22,23)24)28(32-5)19(29)17(14)27(18)4/h7-10H,6H2,1-5H3
• InChIKey: REEWQQXMABKLLS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 106.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile (CID 134466847) is 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile is CCS(=O)(=O)c1cc(C(C)(C)C#N)ccc1-c1nc2cc(C(F)(F)F)n(OC)c(=O)c2n1C.

What is the InChIKey of 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is REEWQQXMABKLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-6-33(30,31)15-9-12(20(2,3)11-25)7-8-13(15)18-26-14-10-16(21(22,23)24)28(32-5)19(29)17(14)27(18)4/h7-10H,6H2,1-5H3.

What are the key properties of 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?

2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 482.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethylsulfonyl-4-[5-methoxy-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 134466847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).