[4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid

C16H14BFN2O4 — CID 166430782

IUPAC[4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NC2(c3ccc(F)cn3)CC2)ccc1B(O)O
InChIInChI=1S/C16H14BFN2O4/c18-12-2-4-14(19-8-12)16(5-6-16)20-15(22)10-1-3-13(17(23)24)11(7-10)9-21/h1-4,7-9,23-24H,5-6H2,(H,20,22)
InChIKeyZROMEJLGGHIGIE-UHFFFAOYSA-N
MW328.11 g/mol
LogP0.13
Rot. Bonds5

About [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid

[4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid (PubChem CID 166430782) has the molecular formula C16H14BFN2O4 and a molecular weight of 328.11 g/mol. Its IUPAC name is [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid
PubChem CID166430782
Molecular FormulaC16H14BFN2O4
Molecular Weight328.11 g/mol
Exact Mass328.10
IUPAC Name[4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NC2(c3ccc(F)cn3)CC2)ccc1B(O)O
InChIInChI=1S/C16H14BFN2O4/c18-12-2-4-14(19-8-12)16(5-6-16)20-15(22)10-1-3-13(17(23)24)11(7-10)9-21/h1-4,7-9,23-24H,5-6H2,(H,20,22)
InChIKeyZROMEJLGGHIGIE-UHFFFAOYSA-N
XLogP0.13
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid (CID 166430782) is [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid is O=Cc1cc(C(=O)NC2(c3ccc(F)cn3)CC2)ccc1B(O)O.
What is the InChIKey of [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is ZROMEJLGGHIGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BFN2O4/c18-12-2-4-14(19-8-12)16(5-6-16)20-15(22)10-1-3-13(17(23)24)11(7-10)9-21/h1-4,7-9,23-24H,5-6H2,(H,20,22).
What are the key properties of [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid?
[4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 328.11 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(5-fluoro-2-pyridinyl)cyclopropyl]carbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166430782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).