methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate

C23H25F9N2O11S — CID 158195170

IUPACmethyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate
SMILESCOC(=O)c1ccc(O)c(C)n1.COC(=O)c1ccc(OCCOC(F)(F)F)c(C)n1.O=S(=O)(OCCOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F3NO4.C8H9NO3.C4H4F6O4S/c1-7-9(18-5-6-19-11(12,13)14)4-3-8(15-7)10(16)17-2;1-5-7(10)4-3-6(9-5)8(11)12-2;5-3(6,7)13-1-2-14-15(11,12)4(8,9)10/h3-4H,5-6H2,1-2H3;3-4,10H,1-2H3;1-2H2
InChIKeyGAGDOQZJJRZMGW-UHFFFAOYSA-N
MW708.50 g/mol
LogP4.36
Rot. Bonds10

About methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate

methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate (PubChem CID 158195170) has the molecular formula C23H25F9N2O11S and a molecular weight of 708.50 g/mol. Its IUPAC name is methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate
PubChem CID158195170
Molecular FormulaC23H25F9N2O11S
Molecular Weight708.50 g/mol
Exact Mass708.10
IUPAC Namemethyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate
SMILESCOC(=O)c1ccc(O)c(C)n1.COC(=O)c1ccc(OCCOC(F)(F)F)c(C)n1.O=S(=O)(OCCOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F3NO4.C8H9NO3.C4H4F6O4S/c1-7-9(18-5-6-19-11(12,13)14)4-3-8(15-7)10(16)17-2;1-5-7(10)4-3-6(9-5)8(11)12-2;5-3(6,7)13-1-2-14-15(11,12)4(8,9)10/h3-4H,5-6H2,1-2H3;3-4,10H,1-2H3;1-2H2
InChIKeyGAGDOQZJJRZMGW-UHFFFAOYSA-N
XLogP4.36
TPSA169.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3,3'-Dimethoxy-2,2'-bipyridine-6,6'-dicarboxylic acid
CID 129867303
6-Methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 89873878
Ethyl 6-methyl-5-(2,2,2-trifluoroethoxy)picolinate
CID 89874270
6-Methoxy-5-(2,2,2-trifluoro-1-methyl-ethoxy)pyridine-2-carboxylic acid
CID 117800275
5-(2-Fluoro-2-methyl-propoxy)-6-methoxy-pyridine-2-carboxylic acid
CID 117800333
6-Methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylic acid
CID 117800417
6-Ethoxy-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylic acid
CID 117800694
Methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate
CID 117800815
2-(Difluoromethyl)-3-methoxypyridine-6-carboxylic acid
CID 118848595
5-Methoxy-6-(trifluoromethyl)picolinic acid
CID 129957919
Ethyl 6-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134673410
5-(2,2-Difluoropropoxy)-6-methylpyridine-2-carboxylic acid
CID 138703037

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
The IUPAC name of methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate (CID 158195170) is methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate.
What is the SMILES notation for methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
The canonical SMILES for methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate is COC(=O)c1ccc(O)c(C)n1.COC(=O)c1ccc(OCCOC(F)(F)F)c(C)n1.O=S(=O)(OCCOC(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
The InChIKey is GAGDOQZJJRZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4.C8H9NO3.C4H4F6O4S/c1-7-9(18-5-6-19-11(12,13)14)4-3-8(15-7)10(16)17-2;1-5-7(10)4-3-6(9-5)8(11)12-2;5-3(6,7)13-1-2-14-15(11,12)4(8,9)10/h3-4H,5-6H2,1-2H3;3-4,10H,1-2H3;1-2H2.
What are the key properties of methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate has a molecular weight of 708.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-methylpyridine-2-carboxylate;methyl 6-methyl-5-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylate;2-(trifluoromethoxy)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 158195170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).