3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile

C24H19ClFN3O — CID 11495445

About 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile

3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile (PubChem CID 11495445) has the molecular formula C24H19ClFN3O and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile
• PubChem CID: 11495445
• Molecular Formula: C24H19ClFN3O
• Molecular Weight: 419.89 g/mol
• Exact Mass: 419.12
• IUPAC Name: 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile
• SMILES: Cc1c(C)n(Cc2cccc(C#N)c2)c2c(OCc3ccc(F)cc3)nc(Cl)cc12
• InChI: InChI=1S/C24H19ClFN3O/c1-15-16(2)29(13-19-5-3-4-18(10-19)12-27)23-21(15)11-22(25)28-24(23)30-14-17-6-8-20(26)9-7-17/h3-11H,13-14H2,1-2H3
• InChIKey: NWBWUFZLKBZJFU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 50.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.89
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile?

The IUPAC name of 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile (CID 11495445) is 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile is Cc1c(C)n(Cc2cccc(C#N)c2)c2c(OCc3ccc(F)cc3)nc(Cl)cc12.

What is the InChIKey of 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile?

The InChIKey is NWBWUFZLKBZJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O/c1-15-16(2)29(13-19-5-3-4-18(10-19)12-27)23-21(15)11-22(25)28-24(23)30-14-17-6-8-20(26)9-7-17/h3-11H,13-14H2,1-2H3.

What are the key properties of 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile?

3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 419.89 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11495445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).