Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C₂₄H₁₃F₃N₁₂O₄ — CID 159502087

About Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 159502087) has the molecular formula C₂₄H₁₃F₃N₁₂O₄ and a molecular weight of 590.44 g/mol. Its IUPAC name is bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• PubChem CID: 159502087
• Molecular Formula: C₂₄H₁₃F₃N₁₂O₄
• Molecular Weight: 590.44 g/mol
• Exact Mass: 590.11
• IUPAC Name: bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12
• InChI: InChI=1S/2C8H4FN5O.C8H5FN2O2/c2*9-4-1-5-6(8(15)13-14-10)3-12-7(5)11-2-4;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h2*1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13)
• InChIKey: LZNCIYYYVNSSRG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 255.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.44
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The IUPAC name of Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 159502087) is bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is O=C(O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncc(F)cc12.

What is the InChIKey of Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The InChIKey is LZNCIYYYVNSSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4FN5O.C8H5FN2O2/c2*9-4-1-5-6(8(15)13-14-10)3-12-7(5)11-2-4;9-4-1-5-6(8(12)13)3-11-7(5)10-2-4/h2*1-3H,(H,11,12);1-3H,(H,10,11)(H,12,13).

What are the key properties of Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?

Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 590.44 g/mol, XLogP of 5.71, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide);5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 159502087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159502087 — identifiers, structure, computed properties (public domain)

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