2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile

C21H16ClF3N6O2S — CID 135235337

About 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile

2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile (PubChem CID 135235337) has the molecular formula C21H16ClF3N6O2S and a molecular weight of 508.91 g/mol. Its IUPAC name is 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile
• PubChem CID: 135235337
• Molecular Formula: C21H16ClF3N6O2S
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.07
• IUPAC Name: 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile
• SMILES: CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(-c2ccc(Cl)c(C#N)c2)n1C
• InChI: InChI=1S/C21H16ClF3N6O2S/c1-4-34(32,33)20-17(29-18(31(20)3)11-5-6-13(22)12(7-11)9-26)19-28-14-8-16(21(23,24)25)27-10-15(14)30(19)2/h5-8,10H,4H2,1-3H3
• InChIKey: HKLWROSKPDMTIM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 106.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile?

The IUPAC name of 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile (CID 135235337) is 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)ncc3n2C)nc(-c2ccc(Cl)c(C#N)c2)n1C.

What is the InChIKey of 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile?

The InChIKey is HKLWROSKPDMTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O2S/c1-4-34(32,33)20-17(29-18(31(20)3)11-5-6-13(22)12(7-11)9-26)19-28-14-8-16(21(23,24)25)27-10-15(14)30(19)2/h5-8,10H,4H2,1-3H3.

What are the key properties of 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile?

2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile has a molecular weight of 508.91 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-ethylsulfonyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]imidazol-2-yl]benzonitrile is sourced from PubChem (CID 135235337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).