1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one

C22H20F3N5O4S — CID 137401221

About 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one

1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one (PubChem CID 137401221) has the molecular formula C22H20F3N5O4S and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
• PubChem CID: 137401221
• Molecular Formula: C22H20F3N5O4S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.12
• IUPAC Name: 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
• SMILES: CCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(C(=O)C1CC1)c(=O)n2C
• InChI: InChI=1S/C22H20F3N5O4S/c1-4-35(33,34)17-9-15-16(30(21(32)28(15)2)20(31)11-5-6-11)8-13(17)18-27-14-7-12(22(23,24)25)10-26-19(14)29(18)3/h7-11H,4-6H2,1-3H3
• InChIKey: JRAAUDFPOWGCJX-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 108.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?

The IUPAC name of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one (CID 137401221) is 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one.

What is the SMILES notation for 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?

The canonical SMILES for 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one is CCS(=O)(=O)c1cc2c(cc1-c1nc3cc(C(F)(F)F)cnc3n1C)n(C(=O)C1CC1)c(=O)n2C.

What is the InChIKey of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?

The InChIKey is JRAAUDFPOWGCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4S/c1-4-35(33,34)17-9-15-16(30(21(32)28(15)2)20(31)11-5-6-11)8-13(17)18-27-14-7-12(22(23,24)25)10-26-19(14)29(18)3/h7-11H,4-6H2,1-3H3.

What are the key properties of 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one?

1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one has a molecular weight of 507.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropanecarbonyl)-5-ethylsulfonyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one is sourced from PubChem (CID 137401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).