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

C25H21BFN3O3S — CID 91937333

IUPAC[2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccncc1)c1ccc(F)cc1
InChIInChI=1S/C25H21BFN3O3S/c27-21-6-8-22(9-7-21)30(16-18-11-13-28-14-12-18)25(31)19-5-10-24(29-15-19)34-17-20-3-1-2-4-23(20)26(32)33/h1-15,32-33H,16-17H2
InChIKeyGIMJASCDJDQTCG-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.43
Rot. Bonds8

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

[2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 91937333) has the molecular formula C25H21BFN3O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is [2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID91937333
Molecular FormulaC25H21BFN3O3S
Molecular Weight473.34 g/mol
Exact Mass473.14
IUPAC Name[2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccncc1)c1ccc(F)cc1
InChIInChI=1S/C25H21BFN3O3S/c27-21-6-8-22(9-7-21)30(16-18-11-13-28-14-12-18)25(31)19-5-10-24(29-15-19)34-17-20-3-1-2-4-23(20)26(32)33/h1-15,32-33H,16-17H2
InChIKeyGIMJASCDJDQTCG-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-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 91937333) is [2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(c1ccc(SCc2ccccc2B(O)O)nc1)N(Cc1ccncc1)c1ccc(F)cc1.
What is the InChIKey of [2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is GIMJASCDJDQTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BFN3O3S/c27-21-6-8-22(9-7-21)30(16-18-11-13-28-14-12-18)25(31)19-5-10-24(29-15-19)34-17-20-3-1-2-4-23(20)26(32)33/h1-15,32-33H,16-17H2.
What are the key properties of [2-[[5-[(4-fluorophenyl)-(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[2-[[5-[(4-fluorophenyl)-(pyridin-4-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-4-ylmethyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 91937333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).