2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole

C38H40N8O4 — CID 172963002

IUPAC2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCCC(CC)C(=O)O.CCC(CC)c1nc(-c2ccc(C#Cc3ccccn3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2ccccn2)nc1
InChIInChI=1S/C19H18N4O.C13H10N4O.C6H12O2/c1-3-14(4-2)19-22-18(23-24-19)15-8-9-17(21-13-15)11-10-16-7-5-6-12-20-16;14-13(17-18)10-4-5-12(16-9-10)7-6-11-3-1-2-8-15-11;1-3-5(4-2)6(7)8/h5-9,12-14H,3-4H2,1-2H3;1-5,8-9,18H,(H2,14,17);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyASLXAHFCWPPBCK-UHFFFAOYSA-N
MW672.79 g/mol
LogP6.31
Rot. Bonds8

About 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole

2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 172963002) has the molecular formula C38H40N8O4 and a molecular weight of 672.79 g/mol. Its IUPAC name is 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID172963002
Molecular FormulaC38H40N8O4
Molecular Weight672.79 g/mol
Exact Mass672.32
IUPAC Name2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCCC(CC)C(=O)O.CCC(CC)c1nc(-c2ccc(C#Cc3ccccn3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2ccccn2)nc1
InChIInChI=1S/C19H18N4O.C13H10N4O.C6H12O2/c1-3-14(4-2)19-22-18(23-24-19)15-8-9-17(21-13-15)11-10-16-7-5-6-12-20-16;14-13(17-18)10-4-5-12(16-9-10)7-6-11-3-1-2-8-15-11;1-3-5(4-2)6(7)8/h5-9,12-14H,3-4H2,1-2H3;1-5,8-9,18H,(H2,14,17);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyASLXAHFCWPPBCK-UHFFFAOYSA-N
XLogP6.31
TPSA186.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-(1-methoxyethyl)-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole;2-methoxypropanoic acid
CID 172988356
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
5-pentan-3-yl-3-(6-pyridin-2-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 71088319
2-bromo-5-isocyanopyridine;5-butan-2-yl-3-[6-[2-(3-fluorophenyl)ethynyl]-3-pyridinyl]-1,2,4-oxadiazole;1-ethynyl-3-fluorobenzene;6-[2-(3-fluorophenyl)ethynyl]-N'-hydroxypyridine-3-carboximidamide;2-[2-(3-fluorophenyl)ethynyl]-5-isocyanopyridine;2-methylbutanoyl chloride
CID 172940848
N'-hydroxy-4-(2-pyridin-2-ylethynyl)benzenecarboximidamide
CID 123501344
N'-hydroxy-4-(2-pyridin-4-ylethynyl)benzenecarboximidamide;2-methoxybutanoic acid;5-(1-methoxypropyl)-3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 172929025
5-pentan-3-yl-3-(4-pyridin-4-ylphenyl)-1,2,4-oxadiazole
CID 71088085
4-[2-(3-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole;2-methylpropanoyl chloride
CID 172984665
N-butan-2-yl-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 76951882
2-(3-quinolin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 65221531
5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90326288
5-butan-2-yl-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole;1-ethynyl-4-fluorobenzene;1-fluoro-4-isocyanobenzene;1-fluoro-4-[2-(4-isocyanophenyl)ethynyl]benzene;4-[2-(4-fluorophenyl)ethynyl]-N'-hydroxybenzenecarboximidamide;2-methylbutanoyl chloride
CID 172946946

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 172963002) is 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole is CCC(CC)C(=O)O.CCC(CC)c1nc(-c2ccc(C#Cc3ccccn3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2ccccn2)nc1.
What is the InChIKey of 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is ASLXAHFCWPPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.C13H10N4O.C6H12O2/c1-3-14(4-2)19-22-18(23-24-19)15-8-9-17(21-13-15)11-10-16-7-5-6-12-20-16;14-13(17-18)10-4-5-12(16-9-10)7-6-11-3-1-2-8-15-11;1-3-5(4-2)6(7)8/h5-9,12-14H,3-4H2,1-2H3;1-5,8-9,18H,(H2,14,17);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole?
2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 672.79 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoic acid;N'-hydroxy-6-(2-pyridin-2-ylethynyl)pyridine-3-carboximidamide;5-pentan-3-yl-3-[6-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 172963002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).