[3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid

C16H16BFN4O4 — CID 178108981

IUPAC[3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid
SMILESCNC(=O)c1cccc(N2CCN(c3nccc(B(O)O)c3F)C2=O)c1
InChIInChI=1S/C16H16BFN4O4/c1-19-15(23)10-3-2-4-11(9-10)21-7-8-22(16(21)24)14-13(18)12(17(25)26)5-6-20-14/h2-6,9,25-26H,7-8H2,1H3,(H,19,23)
InChIKeyPGHBCLSHQYOYIG-UHFFFAOYSA-N
MW358.14 g/mol
LogP-0.29
Rot. Bonds4

About [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid

[3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid (PubChem CID 178108981) has the molecular formula C16H16BFN4O4 and a molecular weight of 358.14 g/mol. Its IUPAC name is [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid
PubChem CID178108981
Molecular FormulaC16H16BFN4O4
Molecular Weight358.14 g/mol
Exact Mass358.12
IUPAC Name[3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid
SMILESCNC(=O)c1cccc(N2CCN(c3nccc(B(O)O)c3F)C2=O)c1
InChIInChI=1S/C16H16BFN4O4/c1-19-15(23)10-3-2-4-11(9-10)21-7-8-22(16(21)24)14-13(18)12(17(25)26)5-6-20-14/h2-6,9,25-26H,7-8H2,1H3,(H,19,23)
InChIKeyPGHBCLSHQYOYIG-UHFFFAOYSA-N
XLogP-0.29
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 5-0.29
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 [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid?
The IUPAC name of [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid (CID 178108981) is [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid.
What is the SMILES notation for [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid?
The canonical SMILES for [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid is CNC(=O)c1cccc(N2CCN(c3nccc(B(O)O)c3F)C2=O)c1.
What is the InChIKey of [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid?
The InChIKey is PGHBCLSHQYOYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BFN4O4/c1-19-15(23)10-3-2-4-11(9-10)21-7-8-22(16(21)24)14-13(18)12(17(25)26)5-6-20-14/h2-6,9,25-26H,7-8H2,1H3,(H,19,23).
What are the key properties of [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid?
[3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid has a molecular weight of 358.14 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[3-[3-(methylcarbamoyl)phenyl]-2-oxoimidazolidin-1-yl]-4-pyridinyl]boronic acid is sourced from PubChem (CID 178108981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).