1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

C21H17ClF6N4O — CID 122520277

About 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one

1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (PubChem CID 122520277) has the molecular formula C21H17ClF6N4O and a molecular weight of 490.84 g/mol. Its IUPAC name is 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• PubChem CID: 122520277
• Molecular Formula: C21H17ClF6N4O
• Molecular Weight: 490.84 g/mol
• Exact Mass: 490.10
• IUPAC Name: 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
• SMILES: O=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2ccccc2n1CC(F)(F)F
• InChI: InChI=1S/C21H17ClF6N4O/c22-18-7-6-15-14(29-18)10-13(30(15)9-3-8-20(23,24)25)11-31-16-4-1-2-5-17(16)32(19(31)33)12-21(26,27)28/h1-2,4-7,10H,3,8-9,11-12H2
• InChIKey: GAOSJTSGKOPDCL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 44.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.84
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The IUPAC name of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one (CID 122520277) is 1-[[5-chloro-1-(4,4,4-trifluorobutyl)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-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The canonical SMILES for 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is O=c1n(Cc2cc3nc(Cl)ccc3n2CCCC(F)(F)F)c2ccccc2n1CC(F)(F)F.

What is the InChIKey of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

The InChIKey is GAOSJTSGKOPDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF6N4O/c22-18-7-6-15-14(29-18)10-13(30(15)9-3-8-20(23,24)25)11-31-16-4-1-2-5-17(16)32(19(31)33)12-21(26,27)28/h1-2,4-7,10H,3,8-9,11-12H2.

What are the key properties of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one?

1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one has a molecular weight of 490.84 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(2,2,2-trifluoroethyl)benzimidazol-2-one is sourced from PubChem (CID 122520277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).