3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine

C16H13BrFN5O3 — CID 133465155

IUPAC3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H13BrFN5O3/c17-12-8-19-9-13(23(24)25)15(12)20-7-1-2-14-21-16(22-26-14)10-3-5-11(18)6-4-10/h3-6,8-9H,1-2,7H2,(H,19,20)
InChIKeyHPSWVJBHYAORMY-UHFFFAOYSA-N
MW422.21 g/mol
LogP3.99
Rot. Bonds7

About 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine

3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine (PubChem CID 133465155) has the molecular formula C16H13BrFN5O3 and a molecular weight of 422.21 g/mol. Its IUPAC name is 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine
PubChem CID133465155
Molecular FormulaC16H13BrFN5O3
Molecular Weight422.21 g/mol
Exact Mass421.02
IUPAC Name3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H13BrFN5O3/c17-12-8-19-9-13(23(24)25)15(12)20-7-1-2-14-21-16(22-26-14)10-3-5-11(18)6-4-10/h3-6,8-9H,1-2,7H2,(H,19,20)
InChIKeyHPSWVJBHYAORMY-UHFFFAOYSA-N
XLogP3.99
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-methylpyridin-2-amine
CID 133465031
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-methylpyrimidin-2-amine
CID 133465113
3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile
CID 133465072
3-(4-fluorophenyl)-5-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]-1,2,4-oxadiazole
CID 19326294
5-[2-(3,5-dinitrophenyl)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 155924554
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylpyrimidin-2-amine
CID 133464996
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridine-3-carbonitrile
CID 133465110
6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-N-methylpyridazine-3-carboxamide
CID 133464990
6-chloro-3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridazine-4-carboxamide
CID 133465063
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1-hydroxy-2-methylpropan-2-yl)butanamide
CID 110000563
4-fluoro-N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110323565

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine (CID 133465155) is 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine is O=[N+]([O-])c1cncc(Br)c1NCCCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine?
The InChIKey is HPSWVJBHYAORMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3/c17-12-8-19-9-13(23(24)25)15(12)20-7-1-2-14-21-16(22-26-14)10-3-5-11(18)6-4-10/h3-6,8-9H,1-2,7H2,(H,19,20).
What are the key properties of 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine?
3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine has a molecular weight of 422.21 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 133465155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).