2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine

C21H16BrFN4 — CID 162687546

About 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine

2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine (PubChem CID 162687546) has the molecular formula C21H16BrFN4 and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine
• PubChem CID: 162687546
• Molecular Formula: C21H16BrFN4
• Molecular Weight: 423.29 g/mol
• Exact Mass: 422.05
• IUPAC Name: 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine
• SMILES: Fc1cc(CC2CC2)c2[nH]c(-c3ccnc(Br)c3)c(-c3ccccn3)c2n1
• InChI: InChI=1S/C21H16BrFN4/c22-16-10-13(6-8-25-16)19-18(15-3-1-2-7-24-15)21-20(27-19)14(9-12-4-5-12)11-17(23)26-21/h1-3,6-8,10-12,27H,4-5,9H2
• InChIKey: YSLNQHBSEBCVAD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.29
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?

The IUPAC name of 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine (CID 162687546) is 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?

The canonical SMILES for 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine is Fc1cc(CC2CC2)c2[nH]c(-c3ccnc(Br)c3)c(-c3ccccn3)c2n1.

What is the InChIKey of 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?

The InChIKey is YSLNQHBSEBCVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4/c22-16-10-13(6-8-25-16)19-18(15-3-1-2-7-24-15)21-20(27-19)14(9-12-4-5-12)11-17(23)26-21/h1-3,6-8,10-12,27H,4-5,9H2.

What are the key properties of 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine?

2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 423.29 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromo-4-pyridinyl)-7-(cyclopropylmethyl)-5-fluoro-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 162687546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).