N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide

C15H12BrFN6O — CID 70642694

IUPACN'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCc1ccncc1
InChIInChI=1S/C15H12BrFN6O/c16-11-7-10(1-2-12(11)17)21-14(18)13-15(23-24-22-13)20-8-9-3-5-19-6-4-9/h1-7H,8H2,(H2,18,21)(H,20,23)
InChIKeyIRMZUCFCGDRVKJ-UHFFFAOYSA-N
MW391.20 g/mol
LogP3.02
Rot. Bonds5

About N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 70642694) has the molecular formula C15H12BrFN6O and a molecular weight of 391.20 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID70642694
Molecular FormulaC15H12BrFN6O
Molecular Weight391.20 g/mol
Exact Mass390.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCc1ccncc1
InChIInChI=1S/C15H12BrFN6O/c16-11-7-10(1-2-12(11)17)21-14(18)13-15(23-24-22-13)20-8-9-3-5-19-6-4-9/h1-7H,8H2,(H2,18,21)(H,20,23)
InChIKeyIRMZUCFCGDRVKJ-UHFFFAOYSA-N
XLogP3.02
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 70642694) is N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCc1ccncc1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is IRMZUCFCGDRVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN6O/c16-11-7-10(1-2-12(11)17)21-14(18)13-15(23-24-22-13)20-8-9-3-5-19-6-4-9/h1-7H,8H2,(H2,18,21)(H,20,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 391.20 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 70642694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).