7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

C20H18Cl2F3N5O3S — CID 72702946

About 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (PubChem CID 72702946) has the molecular formula C20H18Cl2F3N5O3S and a molecular weight of 536.36 g/mol. Its IUPAC name is 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
• PubChem CID: 72702946
• Molecular Formula: C20H18Cl2F3N5O3S
• Molecular Weight: 536.36 g/mol
• Exact Mass: 535.05
• IUPAC Name: 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
• SMILES: CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c(Cl)cncc32)nc2cc(Cl)ccc21
• InChI: InChI=1S/C20H18Cl2F3N5O3S/c1-34(32,33)6-2-5-28-15-4-3-12(21)7-14(15)27-17(28)10-29-16-9-26-8-13(22)18(16)30(19(29)31)11-20(23,24)25/h3-4,7-9H,2,5-6,10-11H2,1H3
• InChIKey: RPDYAFAQUCIXKP-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 91.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.36
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one (CID 72702946) is 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c(Cl)cncc32)nc2cc(Cl)ccc21.

What is the InChIKey of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?

The InChIKey is RPDYAFAQUCIXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N5O3S/c1-34(32,33)6-2-5-28-15-4-3-12(21)7-14(15)27-17(28)10-29-16-9-26-8-13(22)18(16)30(19(29)31)11-20(23,24)25/h3-4,7-9H,2,5-6,10-11H2,1H3.

What are the key properties of 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one?

7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 536.36 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 72702946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).