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

C27H28FN3O5 — CID 168643570

IUPACdimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC(C)(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H28FN3O5/c1-27(2,3)15-36-20-12-11-17(28)13-19(20)31-23(26(33)35-5)22(25(32)34-4)21(18(14-29)24(31)30)16-9-7-6-8-10-16/h6-13,21H,15,30H2,1-5H3
InChIKeyVIGWFJSJXQSHCZ-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.15
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643570) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643570
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Namedimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC(C)(C)C)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H28FN3O5/c1-27(2,3)15-36-20-12-11-17(28)13-19(20)31-23(26(33)35-5)22(25(32)34-4)21(18(14-29)24(31)30)16-9-7-6-8-10-16/h6-13,21H,15,30H2,1-5H3
InChIKeyVIGWFJSJXQSHCZ-UHFFFAOYSA-N
XLogP4.15
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645099
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-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
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-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444
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-(2-hydroxy-3-methoxy-5-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643859
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-tert-butylbenzoic acid
CID 168643530
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
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-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643570) is dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)ccc2OCC(C)(C)C)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is VIGWFJSJXQSHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-27(2,3)15-36-20-12-11-17(28)13-19(20)31-23(26(33)35-5)22(25(32)34-4)21(18(14-29)24(31)30)16-9-7-6-8-10-16/h6-13,21H,15,30H2,1-5H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 493.54 g/mol, XLogP of 4.15, 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-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).