[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid

C₁₄H₁₁BF₂N₂O₃ — CID 155710869

About [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid

[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid (PubChem CID 155710869) has the molecular formula C₁₄H₁₁BF₂N₂O₃ and a molecular weight of 304.06 g/mol. Its IUPAC name is [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid
• PubChem CID: 155710869
• Molecular Formula: C₁₄H₁₁BF₂N₂O₃
• Molecular Weight: 304.06 g/mol
• Exact Mass: 304.08
• IUPAC Name: [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid
• SMILES: O=c1[nH]ccc2c1ccn2Cc1c(F)cc(B(O)O)cc1F
• InChI: InChI=1S/C14H11BF2N2O3/c16-11-5-8(15(21)22)6-12(17)10(11)7-19-4-2-9-13(19)1-3-18-14(9)20/h1-6,21-22H,7H2,(H,18,20)
• InChIKey: SSSGMAGXOFKOGK-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 78.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.06
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid?

The IUPAC name of [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid (CID 155710869) is [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid.

What is the SMILES notation for [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid?

The canonical SMILES for [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid is O=c1[nH]ccc2c1ccn2Cc1c(F)cc(B(O)O)cc1F.

What is the InChIKey of [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid?

The InChIKey is SSSGMAGXOFKOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF2N2O3/c16-11-5-8(15(21)22)6-12(17)10(11)7-19-4-2-9-13(19)1-3-18-14(9)20/h1-6,21-22H,7H2,(H,18,20).

What are the key properties of [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid?

[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 304.06 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 155710869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155710869 — identifiers, structure, computed properties (public domain)

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