methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate

C17H11F5N2O3 — CID 155595320

IUPACmethyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(-c2ccccc2OCC(F)(F)F)c1C#N
InChIInChI=1S/C17H11F5N2O3/c1-26-16(25)10-6-12(15(18)19)24-14(11(10)7-23)9-4-2-3-5-13(9)27-8-17(20,21)22/h2-6,15H,8H2,1H3
InChIKeyQMOJVNXEVMDWPC-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.29
Rot. Bonds5

About methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate

methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate (PubChem CID 155595320) has the molecular formula C17H11F5N2O3 and a molecular weight of 386.28 g/mol. Its IUPAC name is methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate
PubChem CID155595320
Molecular FormulaC17H11F5N2O3
Molecular Weight386.28 g/mol
Exact Mass386.07
IUPAC Namemethyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)F)nc(-c2ccccc2OCC(F)(F)F)c1C#N
InChIInChI=1S/C17H11F5N2O3/c1-26-16(25)10-6-12(15(18)19)24-14(11(10)7-23)9-4-2-3-5-13(9)27-8-17(20,21)22/h2-6,15H,8H2,1H3
InChIKeyQMOJVNXEVMDWPC-UHFFFAOYSA-N
XLogP4.29
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate (CID 155595320) is methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate is COC(=O)c1cc(C(F)F)nc(-c2ccccc2OCC(F)(F)F)c1C#N.
What is the InChIKey of methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate?
The InChIKey is QMOJVNXEVMDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O3/c1-26-16(25)10-6-12(15(18)19)24-14(11(10)7-23)9-4-2-3-5-13(9)27-8-17(20,21)22/h2-6,15H,8H2,1H3.
What are the key properties of methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate?
methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate has a molecular weight of 386.28 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-6-(difluoromethyl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 155595320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).