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

C23H22ClF3N4O — CID 72703769

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

1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one (PubChem CID 72703769) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
• PubChem CID: 72703769
• Molecular Formula: C23H22ClF3N4O
• Molecular Weight: 462.90 g/mol
• Exact Mass: 462.14
• IUPAC Name: 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
• SMILES: Cc1cccc2c1n(C1CC1)c(=O)n2Cc1cc2nc(Cl)ccc2n1CCCC(F)(F)F
• InChI: InChI=1S/C23H22ClF3N4O/c1-14-4-2-5-19-21(14)31(15-6-7-15)22(32)30(19)13-16-12-17-18(8-9-20(24)28-17)29(16)11-3-10-23(25,26)27/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3
• InChIKey: UVFBEDPNKQMMKY-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 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?

The IUPAC name of 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one (CID 72703769) is 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-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-cyclopropyl-4-methylbenzimidazol-2-one?

The canonical SMILES for 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one is Cc1cccc2c1n(C1CC1)c(=O)n2Cc1cc2nc(Cl)ccc2n1CCCC(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-cyclopropyl-4-methylbenzimidazol-2-one?

The InChIKey is UVFBEDPNKQMMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-14-4-2-5-19-21(14)31(15-6-7-15)22(32)30(19)13-16-12-17-18(8-9-20(24)28-17)29(16)11-3-10-23(25,26)27/h2,4-5,8-9,12,15H,3,6-7,10-11,13H2,1H3.

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

1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-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 1-[[5-chloro-1-(4,4,4-trifluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one is sourced from PubChem (CID 72703769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).