2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine

C60H46F6N4O — CID 161413379

IUPAC2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine
SMILESCCOc1ccc(C#Cc2cccc(C)n2)cc1C(F)(F)F.Cc1cccc(C#Cc2ccc(F)c(F)c2)n1.Cc1cccc(C#Cc2ccc(F)cc2)n1.Cc1cccc(C#Cc2ccccc2C)n1
InChIInChI=1S/C17H14F3NO.C15H13N.C14H9F2N.C14H10FN/c1-3-22-16-10-8-13(11-15(16)17(18,19)20)7-9-14-6-4-5-12(2)21-14;1-12-6-3-4-8-14(12)10-11-15-9-5-7-13(2)16-15;1-10-3-2-4-12(17-10)7-5-11-6-8-13(15)14(16)9-11;1-11-3-2-4-14(16-11)10-7-12-5-8-13(15)9-6-12/h4-6,8,10-11H,3H2,1-2H3;3-9H,1-2H3;2-4,6,8-9H,1H3;2-6,8-9H,1H3
InChIKeyVVTNYUKVJAHOEI-UHFFFAOYSA-N
MW953.04 g/mol
LogP13.30
Rot. Bonds2

About 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine

2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine (PubChem CID 161413379) has the molecular formula C60H46F6N4O and a molecular weight of 953.04 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine
PubChem CID161413379
Molecular FormulaC60H46F6N4O
Molecular Weight953.04 g/mol
Exact Mass952.36
IUPAC Name2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine
SMILESCCOc1ccc(C#Cc2cccc(C)n2)cc1C(F)(F)F.Cc1cccc(C#Cc2ccc(F)c(F)c2)n1.Cc1cccc(C#Cc2ccc(F)cc2)n1.Cc1cccc(C#Cc2ccccc2C)n1
InChIInChI=1S/C17H14F3NO.C15H13N.C14H9F2N.C14H10FN/c1-3-22-16-10-8-13(11-15(16)17(18,19)20)7-9-14-6-4-5-12(2)21-14;1-12-6-3-4-8-14(12)10-11-15-9-5-7-13(2)16-15;1-10-3-2-4-12(17-10)7-5-11-6-8-13(15)14(16)9-11;1-11-3-2-4-14(16-11)10-7-12-5-8-13(15)9-6-12/h4-6,8,10-11H,3H2,1-2H3;3-9H,1-2H3;2-4,6,8-9H,1H3;2-6,8-9H,1H3
InChIKeyVVTNYUKVJAHOEI-UHFFFAOYSA-N
XLogP13.30
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.04
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine (CID 161413379) is 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine is CCOc1ccc(C#Cc2cccc(C)n2)cc1C(F)(F)F.Cc1cccc(C#Cc2ccc(F)c(F)c2)n1.Cc1cccc(C#Cc2ccc(F)cc2)n1.Cc1cccc(C#Cc2ccccc2C)n1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine?
The InChIKey is VVTNYUKVJAHOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO.C15H13N.C14H9F2N.C14H10FN/c1-3-22-16-10-8-13(11-15(16)17(18,19)20)7-9-14-6-4-5-12(2)21-14;1-12-6-3-4-8-14(12)10-11-15-9-5-7-13(2)16-15;1-10-3-2-4-12(17-10)7-5-11-6-8-13(15)14(16)9-11;1-11-3-2-4-14(16-11)10-7-12-5-8-13(15)9-6-12/h4-6,8,10-11H,3H2,1-2H3;3-9H,1-2H3;2-4,6,8-9H,1H3;2-6,8-9H,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine?
2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine has a molecular weight of 953.04 g/mol, XLogP of 13.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethynyl]-6-methylpyridine;2-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]ethynyl]-6-methylpyridine;2-[2-(4-fluorophenyl)ethynyl]-6-methylpyridine;2-methyl-6-[2-(2-methylphenyl)ethynyl]pyridine is sourced from PubChem (CID 161413379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).