4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid

C16H18BFN2O3S — CID 46897255

IUPAC4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCCCCB(O)O)nc1
InChIInChI=1S/C16H18BFN2O3S/c18-13-4-6-14(7-5-13)20-16(21)12-3-8-15(19-11-12)24-10-2-1-9-17(22)23/h3-8,11,22-23H,1-2,9-10H2,(H,20,21)
InChIKeyQMQGUUOGRMUXFL-UHFFFAOYSA-N
MW348.21 g/mol
LogP2.82
Rot. Bonds8

About 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid

4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid (PubChem CID 46897255) has the molecular formula C16H18BFN2O3S and a molecular weight of 348.21 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid
PubChem CID46897255
Molecular FormulaC16H18BFN2O3S
Molecular Weight348.21 g/mol
Exact Mass348.11
IUPAC Name4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCCCCB(O)O)nc1
InChIInChI=1S/C16H18BFN2O3S/c18-13-4-6-14(7-5-13)20-16(21)12-3-8-15(19-11-12)24-10-2-1-9-17(22)23/h3-8,11,22-23H,1-2,9-10H2,(H,20,21)
InChIKeyQMQGUUOGRMUXFL-UHFFFAOYSA-N
XLogP2.82
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid?
The IUPAC name of 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid (CID 46897255) is 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid is O=C(Nc1ccc(F)cc1)c1ccc(SCCCCB(O)O)nc1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid?
The InChIKey is QMQGUUOGRMUXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFN2O3S/c18-13-4-6-14(7-5-13)20-16(21)12-3-8-15(19-11-12)24-10-2-1-9-17(22)23/h3-8,11,22-23H,1-2,9-10H2,(H,20,21).
What are the key properties of 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid?
4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid has a molecular weight of 348.21 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]butylboronic acid is sourced from PubChem (CID 46897255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).