N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C17H12BrFN6O2 — CID 135424923

IUPACN'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cccc(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1
InChIInChI=1S/C17H12BrFN6O2/c18-13-7-12(4-5-14(13)19)22-17(23-26)15-16(25-27-24-15)21-9-11-3-1-2-10(6-11)8-20/h1-7,26H,9H2,(H,21,25)(H,22,23)
InChIKeyOASYAUFFEVXYNZ-UHFFFAOYSA-N
MW431.23 g/mol
LogP3.51
Rot. Bonds5

About N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135424923) has the molecular formula C17H12BrFN6O2 and a molecular weight of 431.23 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135424923
Molecular FormulaC17H12BrFN6O2
Molecular Weight431.23 g/mol
Exact Mass430.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cccc(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1
InChIInChI=1S/C17H12BrFN6O2/c18-13-7-12(4-5-14(13)19)22-17(23-26)15-16(25-27-24-15)21-9-11-3-1-2-10(6-11)8-20/h1-7,26H,9H2,(H,21,25)(H,22,23)
InChIKeyOASYAUFFEVXYNZ-UHFFFAOYSA-N
XLogP3.51
TPSA119.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 135424923) is N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is N#Cc1cccc(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OASYAUFFEVXYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN6O2/c18-13-7-12(4-5-14(13)19)22-17(23-26)15-16(25-27-24-15)21-9-11-3-1-2-10(6-11)8-20/h1-7,26H,9H2,(H,21,25)(H,22,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 431.23 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135424923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).