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

C27H26F3N3O5 — CID 168643226

IUPACdimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC(C)(C)C)cc(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26F3N3O5/c1-26(2,3)38-18-12-16(27(28,29)30)11-17(13-18)33-22(25(35)37-5)21(24(34)36-4)20(19(14-31)23(33)32)15-9-7-6-8-10-15/h6-13,20H,32H2,1-5H3
InChIKeyRXZMUOIKHCQCQL-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.78
Rot. Bonds5

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

dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643226) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643226
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC(C)(C)C)cc(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26F3N3O5/c1-26(2,3)38-18-12-16(27(28,29)30)11-17(13-18)33-22(25(35)37-5)21(24(34)36-4)20(19(14-31)23(33)32)15-9-7-6-8-10-15/h6-13,20H,32H2,1-5H3
InChIKeyRXZMUOIKHCQCQL-UHFFFAOYSA-N
XLogP4.78
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-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-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
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-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
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-1-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644375
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
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-1-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642292

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643226) is dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC(C)(C)C)cc(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RXZMUOIKHCQCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-26(2,3)38-18-12-16(27(28,29)30)11-17(13-18)33-22(25(35)37-5)21(24(34)36-4)20(19(14-31)23(33)32)15-9-7-6-8-10-15/h6-13,20H,32H2,1-5H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 529.52 g/mol, XLogP of 4.78, 5 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-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).