dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C24H21F2N3O5 — CID 168643154

IUPACdimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2OC(F)F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H21F2N3O5/c1-13-9-10-16(17(11-13)34-24(25)26)29-20(23(31)33-3)19(22(30)32-2)18(15(12-27)21(29)28)14-7-5-4-6-8-14/h4-11,18,24H,28H2,1-3H3
InChIKeyQGQWGBLUQWOVHO-UHFFFAOYSA-N
MW469.44 g/mol
LogP3.49
Rot. Bonds6

About dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643154) has the molecular formula C24H21F2N3O5 and a molecular weight of 469.44 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643154
Molecular FormulaC24H21F2N3O5
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2OC(F)F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C24H21F2N3O5/c1-13-9-10-16(17(11-13)34-24(25)26)29-20(23(31)33-3)19(22(30)32-2)18(15(12-27)21(29)28)14-7-5-4-6-8-14/h4-11,18,24H,28H2,1-3H3
InChIKeyQGQWGBLUQWOVHO-UHFFFAOYSA-N
XLogP3.49
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
dimethyl 6-amino-5-cyano-1-[2-(2,2-difluoroethoxy)-5-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644976
dimethyl 6-amino-5-cyano-1-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642356
dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643567
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642266

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643154) is dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)cc2OC(F)F)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is QGQWGBLUQWOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O5/c1-13-9-10-16(17(11-13)34-24(25)26)29-20(23(31)33-3)19(22(30)32-2)18(15(12-27)21(29)28)14-7-5-4-6-8-14/h4-11,18,24H,28H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 469.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[2-(difluoromethoxy)-4-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).