[2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid

C20H18BFN2O3S — CID 46897254

IUPAC[2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCCc2ccccc2B(O)O)nc1
InChIInChI=1S/C20H18BFN2O3S/c22-16-6-8-17(9-7-16)24-20(25)15-5-10-19(23-13-15)28-12-11-14-3-1-2-4-18(14)21(26)27/h1-10,13,26-27H,11-12H2,(H,24,25)
InChIKeyTVANIYMHXPLFFL-UHFFFAOYSA-N
MW396.25 g/mol
LogP2.49
Rot. Bonds7

About [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid

[2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid (PubChem CID 46897254) has the molecular formula C20H18BFN2O3S and a molecular weight of 396.25 g/mol. Its IUPAC name is [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid
PubChem CID46897254
Molecular FormulaC20H18BFN2O3S
Molecular Weight396.25 g/mol
Exact Mass396.11
IUPAC Name[2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCCc2ccccc2B(O)O)nc1
InChIInChI=1S/C20H18BFN2O3S/c22-16-6-8-17(9-7-16)24-20(25)15-5-10-19(23-13-15)28-12-11-14-3-1-2-4-18(14)21(26)27/h1-10,13,26-27H,11-12H2,(H,24,25)
InChIKeyTVANIYMHXPLFFL-UHFFFAOYSA-N
XLogP2.49
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 52.49
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 [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid?
The IUPAC name of [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid (CID 46897254) is [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid?
The canonical SMILES for [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid is O=C(Nc1ccc(F)cc1)c1ccc(SCCc2ccccc2B(O)O)nc1.
What is the InChIKey of [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid?
The InChIKey is TVANIYMHXPLFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BFN2O3S/c22-16-6-8-17(9-7-16)24-20(25)15-5-10-19(23-13-15)28-12-11-14-3-1-2-4-18(14)21(26)27/h1-10,13,26-27H,11-12H2,(H,24,25).
What are the key properties of [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid?
[2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid has a molecular weight of 396.25 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]ethyl]phenyl]boronic acid is sourced from PubChem (CID 46897254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).