6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine

C21H16Cl2FN3 — CID 163389982

About 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine

6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 163389982) has the molecular formula C21H16Cl2FN3 and a molecular weight of 400.28 g/mol. Its IUPAC name is 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 163389982
• Molecular Formula: C21H16Cl2FN3
• Molecular Weight: 400.28 g/mol
• Exact Mass: 399.07
• IUPAC Name: 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(c1ccccn1)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(Cl)nc21
• InChI: InChI=1S/C21H16Cl2FN3/c1-21(2,18-5-3-4-10-25-18)27-12-15(13-6-8-16(22)17(24)11-13)14-7-9-19(23)26-20(14)27/h3-12H,1-2H3
• InChIKey: ARSASWNFEXDJCV-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.28
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine (CID 163389982) is 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)(c1ccccn1)n1cc(-c2ccc(Cl)c(F)c2)c2ccc(Cl)nc21.

What is the InChIKey of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is ARSASWNFEXDJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3/c1-21(2,18-5-3-4-10-25-18)27-12-15(13-6-8-16(22)17(24)11-13)14-7-9-19(23)26-20(14)27/h3-12H,1-2H3.

What are the key properties of 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine?

6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 400.28 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-(4-chloro-3-fluorophenyl)-1-(2-pyridin-2-ylpropan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163389982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).