1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine

C20H17FN4O — CID 71062604

IUPAC1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine
SMILESCN(C)C1(c2nc(-c3ccc(C#Cc4cccc(F)c4)cn3)no2)CC1
InChIInChI=1S/C20H17FN4O/c1-25(2)20(10-11-20)19-23-18(24-26-19)17-9-8-15(13-22-17)7-6-14-4-3-5-16(21)12-14/h3-5,8-9,12-13H,10-11H2,1-2H3
InChIKeyNSBDBAKFRBRZOB-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.22
Rot. Bonds3

About 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine

1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine (PubChem CID 71062604) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine.

Molecular Properties

Compound Name1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine
PubChem CID71062604
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine
SMILESCN(C)C1(c2nc(-c3ccc(C#Cc4cccc(F)c4)cn3)no2)CC1
InChIInChI=1S/C20H17FN4O/c1-25(2)20(10-11-20)19-23-18(24-26-19)17-9-8-15(13-22-17)7-6-14-4-3-5-16(21)12-14/h3-5,8-9,12-13H,10-11H2,1-2H3
InChIKeyNSBDBAKFRBRZOB-UHFFFAOYSA-N
XLogP3.22
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine?
The IUPAC name of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine (CID 71062604) is 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine.
What is the SMILES notation for 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine?
The canonical SMILES for 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine is CN(C)C1(c2nc(-c3ccc(C#Cc4cccc(F)c4)cn3)no2)CC1.
What is the InChIKey of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine?
The InChIKey is NSBDBAKFRBRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-25(2)20(10-11-20)19-23-18(24-26-19)17-9-8-15(13-22-17)7-6-14-4-3-5-16(21)12-14/h3-5,8-9,12-13H,10-11H2,1-2H3.
What are the key properties of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine?
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine has a molecular weight of 348.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine is sourced from PubChem (CID 71062604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).