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

C26H21F6N3O6 — CID 168643120

IUPACdimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H21F6N3O6/c1-38-23(36)20-19(14-6-4-3-5-7-14)18(11-33)22(34)35(21(20)24(37)39-2)15-8-16(40-12-25(27,28)29)10-17(9-15)41-13-26(30,31)32/h3-10,19H,12-13,34H2,1-2H3
InChIKeyGNVHWIODAWSVNR-UHFFFAOYSA-N
MW585.46 g/mol
LogP4.47
Rot. Bonds8

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

dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643120) has the molecular formula C26H21F6N3O6 and a molecular weight of 585.46 g/mol. Its IUPAC name is dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643120
Molecular FormulaC26H21F6N3O6
Molecular Weight585.46 g/mol
Exact Mass585.13
IUPAC Namedimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C26H21F6N3O6/c1-38-23(36)20-19(14-6-4-3-5-7-14)18(11-33)22(34)35(21(20)24(37)39-2)15-8-16(40-12-25(27,28)29)10-17(9-15)41-13-26(30,31)32/h3-10,19H,12-13,34H2,1-2H3
InChIKeyGNVHWIODAWSVNR-UHFFFAOYSA-N
XLogP4.47
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-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-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643881
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-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643226
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643107
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-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645296
dimethyl 6-amino-5-cyano-4-phenyl-1-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643368
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643120) is dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is GNVHWIODAWSVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O6/c1-38-23(36)20-19(14-6-4-3-5-7-14)18(11-33)22(34)35(21(20)24(37)39-2)15-8-16(40-12-25(27,28)29)10-17(9-15)41-13-26(30,31)32/h3-10,19H,12-13,34H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 585.46 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).