5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide

C15H9Br2FN6O2 — CID 70642629

IUPAC5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H9Br2FN6O2/c16-8-3-7(5-20-6-8)15(25)22-14-12(23-26-24-14)13(19)21-9-1-2-11(18)10(17)4-9/h1-6H,(H2,19,21)(H,22,24,25)
InChIKeyAWOAYMSKVNSUSU-UHFFFAOYSA-N
MW484.08 g/mol
LogP3.42
Rot. Bonds4

About 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide

5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide (PubChem CID 70642629) has the molecular formula C15H9Br2FN6O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide
PubChem CID70642629
Molecular FormulaC15H9Br2FN6O2
Molecular Weight484.08 g/mol
Exact Mass481.91
IUPAC Name5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1cncc(Br)c1
InChIInChI=1S/C15H9Br2FN6O2/c16-8-3-7(5-20-6-8)15(25)22-14-12(23-26-24-14)13(19)21-9-1-2-11(18)10(17)4-9/h1-6H,(H2,19,21)(H,22,24,25)
InChIKeyAWOAYMSKVNSUSU-UHFFFAOYSA-N
XLogP3.42
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.08
LogP ≤ 53.42
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 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide (CID 70642629) is 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
The InChIKey is AWOAYMSKVNSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2FN6O2/c16-8-3-7(5-20-6-8)15(25)22-14-12(23-26-24-14)13(19)21-9-1-2-11(18)10(17)4-9/h1-6H,(H2,19,21)(H,22,24,25).
What are the key properties of 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide has a molecular weight of 484.08 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70642629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).