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

C19H15BF2N2O3S — CID 46896782

IUPAC[4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(F)ccc2B(O)O)nc1
InChIInChI=1S/C19H15BF2N2O3S/c21-14-2-5-16(6-3-14)24-19(25)12-1-8-18(23-10-12)28-11-13-9-15(22)4-7-17(13)20(26)27/h1-10,26-27H,11H2,(H,24,25)
InChIKeyDLHXKIOUORFOQU-UHFFFAOYSA-N
MW400.22 g/mol
LogP2.58
Rot. Bonds6

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

[4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 46896782) has the molecular formula C19H15BF2N2O3S and a molecular weight of 400.22 g/mol. Its IUPAC name is [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID46896782
Molecular FormulaC19H15BF2N2O3S
Molecular Weight400.22 g/mol
Exact Mass400.09
IUPAC Name[4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(F)ccc2B(O)O)nc1
InChIInChI=1S/C19H15BF2N2O3S/c21-14-2-5-16(6-3-14)24-19(25)12-1-8-18(23-10-12)28-11-13-9-15(22)4-7-17(13)20(26)27/h1-10,26-27H,11H2,(H,24,25)
InChIKeyDLHXKIOUORFOQU-UHFFFAOYSA-N
XLogP2.58
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 52.58
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 [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 46896782) is [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(F)ccc2B(O)O)nc1.
What is the InChIKey of [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is DLHXKIOUORFOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BF2N2O3S/c21-14-2-5-16(6-3-14)24-19(25)12-1-8-18(23-10-12)28-11-13-9-15(22)4-7-17(13)20(26)27/h1-10,26-27H,11H2,(H,24,25).
What are the key properties of [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 400.22 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 46896782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).