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

C14H11BF2N2O4 — CID 169006293

IUPAC[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESO=c1[nH]ccc2c1ccn2Cc1c(F)cc(OB(O)O)cc1F
InChIInChI=1S/C14H11BF2N2O4/c16-11-5-8(23-15(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)
InChIKeyVHBQGHKNXIJERG-UHFFFAOYSA-N
MW320.06 g/mol
LogP1.00
Rot. Bonds4

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

[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006293) has the molecular formula C14H11BF2N2O4 and a molecular weight of 320.06 g/mol. Its IUPAC name is [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006293
Molecular FormulaC14H11BF2N2O4
Molecular Weight320.06 g/mol
Exact Mass320.08
IUPAC Name[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESO=c1[nH]ccc2c1ccn2Cc1c(F)cc(OB(O)O)cc1F
InChIInChI=1S/C14H11BF2N2O4/c16-11-5-8(23-15(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)
InChIKeyVHBQGHKNXIJERG-UHFFFAOYSA-N
XLogP1.00
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid (CID 169006293) is [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid is O=c1[nH]ccc2c1ccn2Cc1c(F)cc(OB(O)O)cc1F.
What is the InChIKey of [3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is VHBQGHKNXIJERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF2N2O4/c16-11-5-8(23-15(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]phenoxy]boronic acid?
[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 320.06 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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]phenoxy]boronic acid is sourced from PubChem (CID 169006293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).