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

C36H33ClF2N6O6 — CID 172937688

IUPAC5-[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
SMILESCOC(C)C(=O)O.COC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cn2)no1.Cl.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C18H14FN3O2.C14H10FN3O.C4H8O3.ClH/c1-12(23-2)18-21-17(22-24-18)16-9-8-14(11-20-16)7-6-13-4-3-5-15(19)10-13;15-12-3-1-2-10(8-12)4-5-11-6-7-13(17-9-11)14(16)18-19;1-3(7-2)4(5)6;/h3-5,8-12H,1-2H3;1-3,6-9,19H,(H2,16,18);3H,1-2H3,(H,5,6);1H
InChIKeyUZMBZUPIZCWFAI-UHFFFAOYSA-N
MW719.15 g/mol
LogP5.62
Rot. Bonds6

About 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

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 (PubChem CID 172937688) has the molecular formula C36H33ClF2N6O6 and a molecular weight of 719.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID172937688
Molecular FormulaC36H33ClF2N6O6
Molecular Weight719.15 g/mol
Exact Mass718.21
IUPAC Name5-[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
SMILESCOC(C)C(=O)O.COC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cn2)no1.Cl.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C18H14FN3O2.C14H10FN3O.C4H8O3.ClH/c1-12(23-2)18-21-17(22-24-18)16-9-8-14(11-20-16)7-6-13-4-3-5-15(19)10-13;15-12-3-1-2-10(8-12)4-5-11-6-7-13(17-9-11)14(16)18-19;1-3(7-2)4(5)6;/h3-5,8-12H,1-2H3;1-3,6-9,19H,(H2,16,18);3H,1-2H3,(H,5,6);1H
InChIKeyUZMBZUPIZCWFAI-UHFFFAOYSA-N
XLogP5.62
TPSA179.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.15
LogP ≤ 55.62
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'}

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Related Compounds

1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
CID 71062630
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
N-[1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 71062676
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
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
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
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-N,N-dimethylcyclopropan-1-amine
CID 71062604
5-[2-(3-fluorophenyl)ethynyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 72711046
N-cyclopropyl-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 71618817
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-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
CID 70789088
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)C(=O)O.COC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)cn2)no1.Cl.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of 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?
The InChIKey is UZMBZUPIZCWFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2.C14H10FN3O.C4H8O3.ClH/c1-12(23-2)18-21-17(22-24-18)16-9-8-14(11-20-16)7-6-13-4-3-5-15(19)10-13;15-12-3-1-2-10(8-12)4-5-11-6-7-13(17-9-11)14(16)18-19;1-3(7-2)4(5)6;/h3-5,8-12H,1-2H3;1-3,6-9,19H,(H2,16,18);3H,1-2H3,(H,5,6);1H.
What are the key properties of 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?
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 has a molecular weight of 719.15 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172937688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).