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

C14H11BF2N2O3 — CID 155710869

IUPAC[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid
SMILESO=c1[nH]ccc2c1ccn2Cc1c(F)cc(B(O)O)cc1F
InChIInChI=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)
InChIKeySSSGMAGXOFKOGK-UHFFFAOYSA-N
MW304.06 g/mol
LogP0.34
Rot. Bonds3

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 CID155710869
Molecular FormulaC14H11BF2N2O3
Molecular Weight304.06 g/mol
Exact Mass304.08
IUPAC Name[3,5-difluoro-4-[(4-oxo-5H-pyrrolo[3,2-c]pyridin-1-yl)methyl]phenyl]boronic acid
SMILESO=c1[nH]ccc2c1ccn2Cc1c(F)cc(B(O)O)cc1F
InChIInChI=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)
InChIKeySSSGMAGXOFKOGK-UHFFFAOYSA-N
XLogP0.34
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.06
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]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).