[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid

C14H11BN4O3 — CID 169006263

IUPAC[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESN#Cc1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1
InChIInChI=1S/C14H11BN4O3/c16-7-11-3-6-13-14(18-11)17-9-19(13)8-10-1-4-12(5-2-10)22-15(20)21/h1-6,9,20-21H,8H2
InChIKeyUGPQHJCSDBKIEF-UHFFFAOYSA-N
MW294.08 g/mol
LogP0.70
Rot. Bonds4

About [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid

[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006263) has the molecular formula C14H11BN4O3 and a molecular weight of 294.08 g/mol. Its IUPAC name is [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006263
Molecular FormulaC14H11BN4O3
Molecular Weight294.08 g/mol
Exact Mass294.09
IUPAC Name[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESN#Cc1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1
InChIInChI=1S/C14H11BN4O3/c16-7-11-3-6-13-14(18-11)17-9-19(13)8-10-1-4-12(5-2-10)22-15(20)21/h1-6,9,20-21H,8H2
InChIKeyUGPQHJCSDBKIEF-UHFFFAOYSA-N
XLogP0.70
TPSA104.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006245
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006239
[4-[(5-cyanopyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
CID 155710950
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid
CID 166027355
[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
CID 169006248
[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
CID 169006286
4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid
CID 155206085
[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006289
[4-[(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenoxy]boronic acid
CID 169006274
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid
CID 155195394
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413

Frequently Asked Questions

What is the IUPAC name of [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid (CID 169006263) is [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid is N#Cc1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1.
What is the InChIKey of [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is UGPQHJCSDBKIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BN4O3/c16-7-11-3-6-13-14(18-11)17-9-19(13)8-10-1-4-12(5-2-10)22-15(20)21/h1-6,9,20-21H,8H2.
What are the key properties of [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 294.08 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).