[5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid

C14H8BF3N4O4 — CID 169395464

IUPAC[5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(OC(F)(F)F)c(B(O)O)c1
InChIInChI=1S/C14H8BF3N4O4/c16-14(17,18)26-10-2-1-6(3-9(10)15(24)25)11-7(4-19)12(21)22-13(23)8(11)5-20/h1-3,24-25H,(H3,21,22,23)
InChIKeyDLUOFULHFFAJFP-UHFFFAOYSA-N
MW364.05 g/mol
LogP-0.05
Rot. Bonds3

About [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid

[5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 169395464) has the molecular formula C14H8BF3N4O4 and a molecular weight of 364.05 g/mol. Its IUPAC name is [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid
PubChem CID169395464
Molecular FormulaC14H8BF3N4O4
Molecular Weight364.05 g/mol
Exact Mass364.06
IUPAC Name[5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(OC(F)(F)F)c(B(O)O)c1
InChIInChI=1S/C14H8BF3N4O4/c16-14(17,18)26-10-2-1-6(3-9(10)15(24)25)11-7(4-19)12(21)22-13(23)8(11)5-20/h1-3,24-25H,(H3,21,22,23)
InChIKeyDLUOFULHFFAJFP-UHFFFAOYSA-N
XLogP-0.05
TPSA156.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.05
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid (CID 169395464) is [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(OC(F)(F)F)c(B(O)O)c1.
What is the InChIKey of [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is DLUOFULHFFAJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF3N4O4/c16-14(17,18)26-10-2-1-6(3-9(10)15(24)25)11-7(4-19)12(21)22-13(23)8(11)5-20/h1-3,24-25H,(H3,21,22,23).
What are the key properties of [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid?
[5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 364.05 g/mol, XLogP of -0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 169395464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).