3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one

C23H22ClF3N4O — CID 122520239

About 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one

3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one (PubChem CID 122520239) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one
• PubChem CID: 122520239
• Molecular Formula: C23H22ClF3N4O
• Molecular Weight: 462.90 g/mol
• Exact Mass: 462.14
• IUPAC Name: 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one
• SMILES: Cc1ccc2c(c1)n(Cc1cc3cc(Cl)ncc3n1CCCC(F)(F)F)c(=O)n2C1CC1
• InChI: InChI=1S/C23H22ClF3N4O/c1-14-3-6-18-19(9-14)30(22(32)31(18)16-4-5-16)13-17-10-15-11-21(24)28-12-20(15)29(17)8-2-7-23(25,26)27/h3,6,9-12,16H,2,4-5,7-8,13H2,1H3
• InChIKey: UGTIGHDIHDOFID-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 44.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.90
LogP ≤ 5	5.84
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 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one?

The IUPAC name of 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one (CID 122520239) is 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one.

What is the SMILES notation for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one?

The canonical SMILES for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one is Cc1ccc2c(c1)n(Cc1cc3cc(Cl)ncc3n1CCCC(F)(F)F)c(=O)n2C1CC1.

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

The InChIKey is UGTIGHDIHDOFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-14-3-6-18-19(9-14)30(22(32)31(18)16-4-5-16)13-17-10-15-11-21(24)28-12-20(15)29(17)8-2-7-23(25,26)27/h3,6,9-12,16H,2,4-5,7-8,13H2,1H3.

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

3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one has a molecular weight of 462.90 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one is sourced from PubChem (CID 122520239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).