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

C15H10BrFN6O2 — CID 70642670

IUPACN-[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)c1cccnc1
InChIInChI=1S/C15H10BrFN6O2/c16-10-6-9(3-4-11(10)17)20-13(18)12-14(23-25-22-12)21-15(24)8-2-1-5-19-7-8/h1-7H,(H2,18,20)(H,21,23,24)
InChIKeyYFPFNBIZCWPLFS-UHFFFAOYSA-N
MW405.19 g/mol
LogP2.66
Rot. Bonds4

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

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide (PubChem CID 70642670) has the molecular formula C15H10BrFN6O2 and a molecular weight of 405.19 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide
PubChem CID70642670
Molecular FormulaC15H10BrFN6O2
Molecular Weight405.19 g/mol
Exact Mass404.00
IUPAC NameN-[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)c1cccnc1
InChIInChI=1S/C15H10BrFN6O2/c16-10-6-9(3-4-11(10)17)20-13(18)12-14(23-25-22-12)21-15(24)8-2-1-5-19-7-8/h1-7H,(H2,18,20)(H,21,23,24)
InChIKeyYFPFNBIZCWPLFS-UHFFFAOYSA-N
XLogP2.66
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 52.66
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-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide (CID 70642670) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 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)c1cccnc1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
The InChIKey is YFPFNBIZCWPLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN6O2/c16-10-6-9(3-4-11(10)17)20-13(18)12-14(23-25-22-12)21-15(24)8-2-1-5-19-7-8/h1-7H,(H2,18,20)(H,21,23,24).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide has a molecular weight of 405.19 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70642670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).