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

C18H15BFN3O3S — CID 91937332

IUPAC[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cn1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C18H15BFN3O3S/c20-14-6-7-16(21-10-14)23-18(24)12-5-8-17(22-9-12)27-11-13-3-1-2-4-15(13)19(25)26/h1-10,25-26H,11H2,(H,21,23,24)
InChIKeyCQAOKXRBQNAENA-UHFFFAOYSA-N
MW383.21 g/mol
LogP1.84
Rot. Bonds6

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

[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (PubChem CID 91937332) has the molecular formula C18H15BFN3O3S and a molecular weight of 383.21 g/mol. Its IUPAC name is [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
PubChem CID91937332
Molecular FormulaC18H15BFN3O3S
Molecular Weight383.21 g/mol
Exact Mass383.09
IUPAC Name[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
SMILESO=C(Nc1ccc(F)cn1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIInChI=1S/C18H15BFN3O3S/c20-14-6-7-16(21-10-14)23-18(24)12-5-8-17(22-9-12)27-11-13-3-1-2-4-15(13)19(25)26/h1-10,25-26H,11H2,(H,21,23,24)
InChIKeyCQAOKXRBQNAENA-UHFFFAOYSA-N
XLogP1.84
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid (CID 91937332) is [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is O=C(Nc1ccc(F)cn1)c1ccc(SCc2ccccc2B(O)O)nc1.
What is the InChIKey of [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
The InChIKey is CQAOKXRBQNAENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BFN3O3S/c20-14-6-7-16(21-10-14)23-18(24)12-5-8-17(22-9-12)27-11-13-3-1-2-4-15(13)19(25)26/h1-10,25-26H,11H2,(H,21,23,24).
What are the key properties of [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid?
[2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid has a molecular weight of 383.21 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(5-fluoro-2-pyridinyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 91937332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).