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

C66H50BrClF4N10O3 — CID 172940848

IUPAC2-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
SMILESC#Cc1cccc(F)c1.CCC(C)C(=O)Cl.CCC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)nc1.[C-]#[N+]c1ccc(Br)nc1.[C-]#[N+]c1ccc(C#Cc2cccc(F)c2)nc1
InChIInChI=1S/C19H16FN3O.C14H10FN3O.C14H7FN2.C8H5F.C6H3BrN2.C5H9ClO/c1-3-13(2)19-22-18(23-24-19)15-8-10-17(21-12-15)9-7-14-5-4-6-16(20)11-14;15-12-3-1-2-10(8-12)4-6-13-7-5-11(9-17-13)14(16)18-19;1-16-14-8-7-13(17-10-14)6-5-11-3-2-4-12(15)9-11;1-2-7-4-3-5-8(9)6-7;1-8-5-2-3-6(7)9-4-5;1-3-4(2)5(6)7/h4-6,8,10-13H,3H2,1-2H3;1-3,5,7-9,19H,(H2,16,18);2-4,7-10H;1,3-6H;2-4H;4H,3H2,1-2H3
InChIKeyZRXLJAKGDWLBJN-UHFFFAOYSA-N
MW1222.54 g/mol
LogP15.07
Rot. Bonds6

About 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

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 (PubChem CID 172940848) has the molecular formula C66H50BrClF4N10O3 and a molecular weight of 1222.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID172940848
Molecular FormulaC66H50BrClF4N10O3
Molecular Weight1222.54 g/mol
Exact Mass1220.29
IUPAC Name2-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
SMILESC#Cc1cccc(F)c1.CCC(C)C(=O)Cl.CCC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)nc1.[C-]#[N+]c1ccc(Br)nc1.[C-]#[N+]c1ccc(C#Cc2cccc(F)c2)nc1
InChIInChI=1S/C19H16FN3O.C14H10FN3O.C14H7FN2.C8H5F.C6H3BrN2.C5H9ClO/c1-3-13(2)19-22-18(23-24-19)15-8-10-17(21-12-15)9-7-14-5-4-6-16(20)11-14;15-12-3-1-2-10(8-12)4-6-13-7-5-11(9-17-13)14(16)18-19;1-16-14-8-7-13(17-10-14)6-5-11-3-2-4-12(15)9-11;1-2-7-4-3-5-8(9)6-7;1-8-5-2-3-6(7)9-4-5;1-3-4(2)5(6)7/h4-6,8,10-13H,3H2,1-2H3;1-3,5,7-9,19H,(H2,16,18);2-4,7-10H;1,3-6H;2-4H;4H,3H2,1-2H3
InChIKeyZRXLJAKGDWLBJN-UHFFFAOYSA-N
XLogP15.07
TPSA174.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.54
LogP ≤ 515.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxypropyl)-1,2,4-oxadiazole
CID 71088301
6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide
CID 70789104
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
CID 71062630
2-amino-N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 119342756
tert-butyl 6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxylate
CID 57298260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccc(F)c1.CCC(C)C(=O)Cl.CCC(C)c1nc(-c2ccc(C#Cc3cccc(F)c3)nc2)no1.N/C(=N\O)c1ccc(C#Cc2cccc(F)c2)nc1.[C-]#[N+]c1ccc(Br)nc1.[C-]#[N+]c1ccc(C#Cc2cccc(F)c2)nc1.
What is the InChIKey of 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?
The InChIKey is ZRXLJAKGDWLBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O.C14H10FN3O.C14H7FN2.C8H5F.C6H3BrN2.C5H9ClO/c1-3-13(2)19-22-18(23-24-19)15-8-10-17(21-12-15)9-7-14-5-4-6-16(20)11-14;15-12-3-1-2-10(8-12)4-6-13-7-5-11(9-17-13)14(16)18-19;1-16-14-8-7-13(17-10-14)6-5-11-3-2-4-12(15)9-11;1-2-7-4-3-5-8(9)6-7;1-8-5-2-3-6(7)9-4-5;1-3-4(2)5(6)7/h4-6,8,10-13H,3H2,1-2H3;1-3,5,7-9,19H,(H2,16,18);2-4,7-10H;1,3-6H;2-4H;4H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1222.54 g/mol, XLogP of 15.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172940848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).