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

C15H10BrFN6O2 — CID 70642453

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccncc1
InChIInChI=1S/C15H10BrFN6O2/c16-10-7-9(1-2-11(10)17)20-13(18)12-14(23-25-22-12)21-15(24)8-3-5-19-6-4-8/h1-7H,(H2,18,20)(H,21,23,24)
InChIKeyOBCSNLIHRYWMOO-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-4-carboxamide

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide (PubChem CID 70642453) 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-4-carboxamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide
PubChem CID70642453
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-4-carboxamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccncc1
InChIInChI=1S/C15H10BrFN6O2/c16-10-7-9(1-2-11(10)17)20-13(18)12-14(23-25-22-12)21-15(24)8-3-5-19-6-4-8/h1-7H,(H2,18,20)(H,21,23,24)
InChIKeyOBCSNLIHRYWMOO-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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Related Compounds

2-N-(2-aminophenyl)-5-N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]pyridine-2,5-dicarboxamide
CID 141514151
4-(3-Bromo-4-fluorophenyl)-3-[4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 58558294
N-[4-[4-(3-cyano-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide
CID 67435028
4-(3-Bromo-4-fluorophenyl)-3-{4-[(pyridin-3-ylmethyl)amino]-1,2,5-oxadiazol-3-yl}-1,2,4-oxadiazol-5(4H)-one trifluoroacetate
CID 67435030
N'-(3-bromo-4-fluorophenyl)-4-(pyridin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 70642572
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]quinoline-6-carboxamide
CID 70642595
N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide
CID 70642598
N-[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide
CID 70642601
5-bromo-N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide
CID 70642629
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-3-carboxamide
CID 70642670
N'-(3-bromo-4-fluorophenyl)-4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 70642694
[[N-(3-bromo-4-fluorophenyl)-C-[4-(pyridin-4-ylmethylamino)-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87399889

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide (CID 70642453) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NC(=O)c1ccncc1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-carboxamide?
The InChIKey is OBCSNLIHRYWMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN6O2/c16-10-7-9(1-2-11(10)17)20-13(18)12-14(23-25-22-12)21-15(24)8-3-5-19-6-4-8/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-4-carboxamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]pyridine-4-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-4-carboxamide is sourced from PubChem (CID 70642453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).