dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C22H16Cl2FN3O4 — CID 168642746

IUPACdimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Cl)cc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H16Cl2FN3O4/c1-31-21(29)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)22(30)32-2)18-14(24)8-12(23)9-15(18)25/h3-9,16H,27H2,1-2H3
InChIKeyMJIDMPCJPUADIX-UHFFFAOYSA-N
MW476.29 g/mol
LogP4.03
Rot. Bonds4

About dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642746) has the molecular formula C22H16Cl2FN3O4 and a molecular weight of 476.29 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642746
Molecular FormulaC22H16Cl2FN3O4
Molecular Weight476.29 g/mol
Exact Mass475.05
IUPAC Namedimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Cl)cc2Cl)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C22H16Cl2FN3O4/c1-31-21(29)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)22(30)32-2)18-14(24)8-12(23)9-15(18)25/h3-9,16H,27H2,1-2H3
InChIKeyMJIDMPCJPUADIX-UHFFFAOYSA-N
XLogP4.03
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
dimethyl 1-(4-acetyl-2,6-dichlorophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641071
dimethyl 6-amino-5-cyano-4-phenyl-1-(2,3,5,6-tetrafluorophenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641281
dimethyl 6-amino-5-cyano-1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641444
dimethyl 6-amino-1-(2-bromo-3,4,6-trifluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645453
dimethyl 6-amino-1-(2-bromo-4,6-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600924
dimethyl 6-amino-1-[2-chloro-6-cyano-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644313
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
dimethyl 6-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644303
dimethyl 6-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645276
dimethyl 6-amino-1-(4-chloro-5-fluoro-2-hydroxyphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644281

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642746) is dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cc(Cl)cc2Cl)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is MJIDMPCJPUADIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O4/c1-31-21(29)17-16(11-6-4-3-5-7-11)13(10-26)20(27)28(19(17)22(30)32-2)18-14(24)8-12(23)9-15(18)25/h3-9,16H,27H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 476.29 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).