3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile

C18H17FN6O — CID 133465065

IUPAC3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCCc2nc(-c3ccc(F)cc3)no2)c(C#N)c1C
InChIInChI=1S/C18H17FN6O/c1-11-12(2)23-24-18(15(11)10-20)21-9-3-4-16-22-17(25-26-16)13-5-7-14(19)8-6-13/h5-8H,3-4,9H2,1-2H3,(H,21,24)
InChIKeyREBLFYHBKVFOHT-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.20
Rot. Bonds6

About 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133465065) has the molecular formula C18H17FN6O and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133465065
Molecular FormulaC18H17FN6O
Molecular Weight352.37 g/mol
Exact Mass352.14
IUPAC Name3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCCc2nc(-c3ccc(F)cc3)no2)c(C#N)c1C
InChIInChI=1S/C18H17FN6O/c1-11-12(2)23-24-18(15(11)10-20)21-9-3-4-16-22-17(25-26-16)13-5-7-14(19)8-6-13/h5-8H,3-4,9H2,1-2H3,(H,21,24)
InChIKeyREBLFYHBKVFOHT-UHFFFAOYSA-N
XLogP3.20
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridine-3-carbonitrile
CID 133465110
3,5-difluoro-4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]benzonitrile
CID 133465072
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-5-methylpyrimidin-2-amine
CID 133465113
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]-4-methylpyrimidin-2-amine
CID 133464996
6-chloro-3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]pyridazine-4-carboxamide
CID 133465063
N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 133465033
2-ethyl-5-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-1,3-oxazole-4-carbonitrile
CID 51699869
6-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-N-methylpyridazine-3-carboxamide
CID 133464990
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide
CID 110032017
5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65285630
4-N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 133465070

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 133465065) is 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCCCc2nc(-c3ccc(F)cc3)no2)c(C#N)c1C.
What is the InChIKey of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is REBLFYHBKVFOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O/c1-11-12(2)23-24-18(15(11)10-20)21-9-3-4-16-22-17(25-26-16)13-5-7-14(19)8-6-13/h5-8H,3-4,9H2,1-2H3,(H,21,24).
What are the key properties of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 352.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133465065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).