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

C29H24FN3O6 — CID 168644704

IUPACdimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cccc(OC)c3)c(F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H24FN3O6/c1-36-19-10-7-11-20(15-19)39-23-13-12-18(14-22(23)30)33-26(29(35)38-3)25(28(34)37-2)24(21(16-31)27(33)32)17-8-5-4-6-9-17/h4-15,24H,32H2,1-3H3
InChIKeyXQZGJZDSFZESAB-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.52
Rot. Bonds7

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

dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644704) has the molecular formula C29H24FN3O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644704
Molecular FormulaC29H24FN3O6
Molecular Weight529.52 g/mol
Exact Mass529.16
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cccc(OC)c3)c(F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H24FN3O6/c1-36-19-10-7-11-20(15-19)39-23-13-12-18(14-22(23)30)33-26(29(35)38-3)25(28(34)37-2)24(21(16-31)27(33)32)17-8-5-4-6-9-17/h4-15,24H,32H2,1-3H3
InChIKeyXQZGJZDSFZESAB-UHFFFAOYSA-N
XLogP4.52
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-[4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641735
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxypropoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643978
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-[3-(2,4-dimethoxyphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644387
dimethyl 6-amino-5-cyano-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642379
dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-1-(3-bromophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600942
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-1-(3-cyclopropyl-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645128

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644704) is dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3cccc(OC)c3)c(F)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XQZGJZDSFZESAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6/c1-36-19-10-7-11-20(15-19)39-23-13-12-18(14-22(23)30)33-26(29(35)38-3)25(28(34)37-2)24(21(16-31)27(33)32)17-8-5-4-6-9-17/h4-15,24H,32H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 529.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-fluoro-4-(3-methoxyphenoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).