[2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

C19H16BFN2O4S — CID 59446410

IUPAC[2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1O)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C19H16BFN2O4S/c21-14-6-7-16(17(24)9-14)23-19(25)12-5-8-18(22-10-12)28-11-13-3-1-2-4-15(13)20(26)27/h1-10,24,26-27H,11H2,(H,23,25)
InChIKeyAWJICKRJDXZSSC-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.15
Rot. Bonds6

About [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

[2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 59446410) has the molecular formula C19H16BFN2O4S and a molecular weight of 398.22 g/mol. Its IUPAC name is [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID59446410
Molecular FormulaC19H16BFN2O4S
Molecular Weight398.22 g/mol
Exact Mass398.09
IUPAC Name[2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1O)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C19H16BFN2O4S/c21-14-6-7-16(17(24)9-14)23-19(25)12-5-8-18(22-10-12)28-11-13-3-1-2-4-15(13)20(26)27/h1-10,24,26-27H,11H2,(H,23,25)
InChIKeyAWJICKRJDXZSSC-UHFFFAOYSA-N
XLogP2.15
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 59446410) is [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(F)cc1O)c1ccc(SCc2ccccc2B(O)O)nc1.
What is the InChIKey of [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is AWJICKRJDXZSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BFN2O4S/c21-14-6-7-16(17(24)9-14)23-19(25)12-5-8-18(22-10-12)28-11-13-3-1-2-4-15(13)20(26)27/h1-10,24,26-27H,11H2,(H,23,25).
What are the key properties of [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 398.22 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(4-fluoro-2-hydroxyphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 59446410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).