1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

C21H20ClF3N4O3S — CID 122520264

About 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122520264) has the molecular formula C21H20ClF3N4O3S and a molecular weight of 500.93 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• PubChem CID: 122520264
• Molecular Formula: C21H20ClF3N4O3S
• Molecular Weight: 500.93 g/mol
• Exact Mass: 500.09
• IUPAC Name: 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• SMILES: CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccccc32)cc2nc(Cl)ccc21
• InChI: InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)10-4-9-27-14(11-15-16(27)7-8-19(22)26-15)12-28-17-5-2-3-6-18(17)29(20(28)30)13-21(23,24)25/h2-3,5-8,11H,4,9-10,12-13H2,1H3
• InChIKey: KRQUTVYOFDLPAI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 78.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.93
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122520264) is 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

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

The canonical SMILES for 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccccc32)cc2nc(Cl)ccc21.

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

The InChIKey is KRQUTVYOFDLPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)10-4-9-27-14(11-15-16(27)7-8-19(22)26-15)12-28-17-5-2-3-6-18(17)29(20(28)30)13-21(23,24)25/h2-3,5-8,11H,4,9-10,12-13H2,1H3.

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

1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 500.93 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 122520264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).