5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

C15H14ClF5N2O4 — CID 14013828

IUPAC5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)Cl)c(C(=O)OC)c1N1CC1C
InChIInChI=1S/C15H14ClF5N2O4/c1-4-27-13(25)8-9(23-5-6(23)2)7(12(24)26-3)10(14(16,17)18)22-11(8)15(19,20)21/h6H,4-5H2,1-3H3
InChIKeyJPKGQEUHOZDYMO-UHFFFAOYSA-N
MW416.73 g/mol
LogP3.56
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 14013828) has the molecular formula C15H14ClF5N2O4 and a molecular weight of 416.73 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID14013828
Molecular FormulaC15H14ClF5N2O4
Molecular Weight416.73 g/mol
Exact Mass416.06
IUPAC Name5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)Cl)c(C(=O)OC)c1N1CC1C
InChIInChI=1S/C15H14ClF5N2O4/c1-4-27-13(25)8-9(23-5-6(23)2)7(12(24)26-3)10(14(16,17)18)22-11(8)15(19,20)21/h6H,4-5H2,1-3H3
InChIKeyJPKGQEUHOZDYMO-UHFFFAOYSA-N
XLogP3.56
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013797
5-O-ethyl 3-O-methyl 4-(azetidin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013827
5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013802
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88601431
diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 151089233
ethyl 6-[chloro(difluoro)methyl]-2,4-dimethylpyridine-3-carboxylate
CID 165455745
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
ethyl 6-methoxy-4-propan-2-yloxy-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15063036
ethyl 4-methoxy-6-propan-2-yloxy-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15063039

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 14013828) is 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)Cl)c(C(=O)OC)c1N1CC1C.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is JPKGQEUHOZDYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF5N2O4/c1-4-27-13(25)8-9(23-5-6(23)2)7(12(24)26-3)10(14(16,17)18)22-11(8)15(19,20)21/h6H,4-5H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 416.73 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14013828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).