1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid

C19H15FN4O3 — CID 71062630

IUPAC1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)c1nc(-c2ccc(C#Cc3cccc(F)c3)cn2)no1
InChIInChI=1S/C19H15FN4O3/c1-2-15(22-19(25)26)18-23-17(24-27-18)16-9-8-13(11-21-16)7-6-12-4-3-5-14(20)10-12/h3-5,8-11,15,22H,2H2,1H3,(H,25,26)
InChIKeyMNMMZRATYBPVGC-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.39
Rot. Bonds4

About 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid

1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid (PubChem CID 71062630) has the molecular formula C19H15FN4O3 and a molecular weight of 366.35 g/mol. Its IUPAC name is 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid.

Molecular Properties

Compound Name1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
PubChem CID71062630
Molecular FormulaC19H15FN4O3
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)c1nc(-c2ccc(C#Cc3cccc(F)c3)cn2)no1
InChIInChI=1S/C19H15FN4O3/c1-2-15(22-19(25)26)18-23-17(24-27-18)16-9-8-13(11-21-16)7-6-12-4-3-5-14(20)10-12/h3-5,8-11,15,22H,2H2,1H3,(H,25,26)
InChIKeyMNMMZRATYBPVGC-UHFFFAOYSA-N
XLogP3.39
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 71062676
5-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-2-carboximidamide;3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole;2-methoxypropanoic acid;hydrochloride
CID 172937688
N-cyclopropyl-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 71618817
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine
CID 71062604
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propyl]carbamic acid
CID 155271973
3-(5-acetyl-2-pyridinyl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 125448468
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
3-cyclopropyl-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methylpyrazole-5-carboxamide
CID 164846738
5-[2-(3-fluorophenyl)ethynyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 72711046
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
2-ethylbutanoyl chloride;4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-pentan-3-yl-1,2,4-oxadiazole
CID 172952943

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid?
The IUPAC name of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid (CID 71062630) is 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid.
What is the SMILES notation for 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid?
The canonical SMILES for 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid is CCC(NC(=O)O)c1nc(-c2ccc(C#Cc3cccc(F)c3)cn2)no1.
What is the InChIKey of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid?
The InChIKey is MNMMZRATYBPVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3/c1-2-15(22-19(25)26)18-23-17(24-27-18)16-9-8-13(11-21-16)7-6-12-4-3-5-14(20)10-12/h3-5,8-11,15,22H,2H2,1H3,(H,25,26).
What are the key properties of 1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid?
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid has a molecular weight of 366.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 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]propylcarbamic acid is sourced from PubChem (CID 71062630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).