[3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

C19H16BFN2O3S — CID 46897164

IUPAC[3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(B(O)O)c2)nc1
InChIInChI=1S/C19H16BFN2O3S/c21-16-5-7-17(8-6-16)23-19(24)14-4-9-18(22-11-14)27-12-13-2-1-3-15(10-13)20(25)26/h1-11,25-26H,12H2,(H,23,24)
InChIKeyRUKCVKWAXNCZGI-UHFFFAOYSA-N
MW382.23 g/mol
LogP2.45
Rot. Bonds6

About [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid

[3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 46897164) has the molecular formula C19H16BFN2O3S and a molecular weight of 382.23 g/mol. Its IUPAC name is [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID46897164
Molecular FormulaC19H16BFN2O3S
Molecular Weight382.23 g/mol
Exact Mass382.10
IUPAC Name[3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(B(O)O)c2)nc1
InChIInChI=1S/C19H16BFN2O3S/c21-16-5-7-17(8-6-16)23-19(24)14-4-9-18(22-11-14)27-12-13-2-1-3-15(10-13)20(25)26/h1-11,25-26H,12H2,(H,23,24)
InChIKeyRUKCVKWAXNCZGI-UHFFFAOYSA-N
XLogP2.45
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 52.45
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-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 46897164) is [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc(B(O)O)c2)nc1.
What is the InChIKey of [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is RUKCVKWAXNCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BFN2O3S/c21-16-5-7-17(8-6-16)23-19(24)14-4-9-18(22-11-14)27-12-13-2-1-3-15(10-13)20(25)26/h1-11,25-26H,12H2,(H,23,24).
What are the key properties of [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 382.23 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 46897164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).