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

C25H21BFN3O3S — CID 59446384

IUPAC[2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C25H21BFN3O3S/c27-20-9-11-22(12-10-20)30(16-21-6-3-4-14-28-21)25(31)18-8-13-24(29-15-18)34-17-19-5-1-2-7-23(19)26(32)33/h1-15,32-33H,16-17H2
InChIKeyCOYRWOMUZXYJQF-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.43
Rot. Bonds8

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

[2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 59446384) has the molecular formula C25H21BFN3O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID59446384
Molecular FormulaC25H21BFN3O3S
Molecular Weight473.34 g/mol
Exact Mass473.14
IUPAC Name[2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C25H21BFN3O3S/c27-20-9-11-22(12-10-20)30(16-21-6-3-4-14-28-21)25(31)18-8-13-24(29-15-18)34-17-19-5-1-2-7-23(19)26(32)33/h1-15,32-33H,16-17H2
InChIKeyCOYRWOMUZXYJQF-UHFFFAOYSA-N
XLogP3.43
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 59446384) is [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccccn1)c1ccc(F)cc1.
What is the InChIKey of [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is COYRWOMUZXYJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BFN3O3S/c27-20-9-11-22(12-10-20)30(16-21-6-3-4-14-28-21)25(31)18-8-13-24(29-15-18)34-17-19-5-1-2-7-23(19)26(32)33/h1-15,32-33H,16-17H2.
What are the key properties of [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 473.34 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(4-fluorophenyl)-(pyridin-2-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 59446384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).