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

C19H16BFN2O3S — CID 46897162

IUPAC[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
InChIKeyVZRIHFZJVIOJBE-UHFFFAOYSA-N
MW382.23 g/mol
LogP2.45
Rot. Bonds6

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

[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 46897162) has the molecular formula C19H16BFN2O3S and a molecular weight of 382.23 g/mol. Its IUPAC name is [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID46897162
Molecular FormulaC19H16BFN2O3S
Molecular Weight382.23 g/mol
Exact Mass382.10
IUPAC Name[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24)
InChIKeyVZRIHFZJVIOJBE-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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Related Compounds

N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-nicotinamide
CID 44475062
N-{3-[(thiophen-2-ylcarbonyl)amino]phenyl}pyridine-3-carboxamide
CID 822274
N-[4-(thiophene-2-carbonylamino)phenyl]pyridine-3-carboxamide
CID 668683
N-[(S)-1-Benzyl-2-oxo-2-(3-oxo-2-phenylsulfanyl-pyrrolidin-1-yl)-ethyl]-nicotinamide
CID 481619
2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
N-tert-butyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2457942
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388
2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135495510
4-(Benzyl-methanesulfonyl-amino)-N-[2-(pyridin-2-ylsulfanyl)-ethyl]-benzamide
CID 2262896
N-(4-Fluoro-phenyl)-6-methanesulfonyl-1-oxy-nicotinamide
CID 9883149
6-Ethanesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 9967031

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 46897162) is [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1.
What is the InChIKey of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is VZRIHFZJVIOJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BFN2O3S/c21-15-6-8-16(9-7-15)23-19(24)13-5-10-18(22-11-13)27-12-14-3-1-2-4-17(14)20(25)26/h1-11,25-26H,12H2,(H,23,24).
What are the key properties of [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[2-[[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 [2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 46897162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).