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

C25H19F6N3O5 — CID 168645099

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2OCC(F)(F)F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H19F6N3O5/c1-37-22(35)19-18(13-6-4-3-5-7-13)15(11-32)21(33)34(20(19)23(36)38-2)16-10-14(25(29,30)31)8-9-17(16)39-12-24(26,27)28/h3-10,18H,12,33H2,1-2H3
InChIKeyXFCYPYFQXFRPGX-UHFFFAOYSA-N
MW555.43 g/mol
LogP4.54
Rot. Bonds6

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

dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645099) has the molecular formula C25H19F6N3O5 and a molecular weight of 555.43 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168645099
Molecular FormulaC25H19F6N3O5
Molecular Weight555.43 g/mol
Exact Mass555.12
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2OCC(F)(F)F)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H19F6N3O5/c1-37-22(35)19-18(13-6-4-3-5-7-13)15(11-32)21(33)34(20(19)23(36)38-2)16-10-14(25(29,30)31)8-9-17(16)39-12-24(26,27)28/h3-10,18H,12,33H2,1-2H3
InChIKeyXFCYPYFQXFRPGX-UHFFFAOYSA-N
XLogP4.54
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

dimethyl 6-amino-5-cyano-1-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643570
dimethyl 6-amino-5-cyano-1-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644700
dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643120
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-1-[2-bromo-3-fluoro-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643116
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-5-cyano-1-[2-(2,2-difluoroethoxy)-5-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644976
dimethyl 6-amino-5-cyano-1-(2-ethoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641301
dimethyl 6-amino-5-cyano-1-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643026
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
dimethyl 6-amino-5-cyano-1-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643881
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-propan-2-yloxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643567

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168645099) is dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C(F)(F)F)ccc2OCC(F)(F)F)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is XFCYPYFQXFRPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O5/c1-37-22(35)19-18(13-6-4-3-5-7-13)15(11-32)21(33)34(20(19)23(36)38-2)16-10-14(25(29,30)31)8-9-17(16)39-12-24(26,27)28/h3-10,18H,12,33H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 555.43 g/mol, XLogP of 4.54, 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-4-phenyl-1-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).