dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C22H17ClFN3O5 — CID 168644281

IUPACdimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c(Cl)cc2O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H17ClFN3O5/c1-31-21(29)18-17(11-6-4-3-5-7-11)12(10-25)20(26)27(19(18)22(30)32-2)15-9-14(24)13(23)8-16(15)28/h3-9,17,28H,26H2,1-2H3
InChIKeyVZADDMJEVCANCJ-UHFFFAOYSA-N
MW457.85 g/mol
LogP3.08
Rot. Bonds4

About dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644281) has the molecular formula C22H17ClFN3O5 and a molecular weight of 457.85 g/mol. Its IUPAC name is dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644281
Molecular FormulaC22H17ClFN3O5
Molecular Weight457.85 g/mol
Exact Mass457.08
IUPAC Namedimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)c(Cl)cc2O)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H17ClFN3O5/c1-31-21(29)18-17(11-6-4-3-5-7-11)12(10-25)20(26)27(19(18)22(30)32-2)15-9-14(24)13(23)8-16(15)28/h3-9,17,28H,26H2,1-2H3
InChIKeyVZADDMJEVCANCJ-UHFFFAOYSA-N
XLogP3.08
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-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

dimethyl 6-amino-1-(4-bromo-2-chlorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600916
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-1-(2-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600929
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4,5-dichlorobenzoic acid
CID 168642547
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
dimethyl 6-amino-1-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642292
dimethyl 6-amino-1-(2-bromo-5-fluoro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641607
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
dimethyl 6-amino-1-[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643532

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644281) is dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)c(Cl)cc2O)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VZADDMJEVCANCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5/c1-31-21(29)18-17(11-6-4-3-5-7-11)12(10-25)20(26)27(19(18)22(30)32-2)15-9-14(24)13(23)8-16(15)28/h3-9,17,28H,26H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 457.85 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).