ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

C24H19F3N4O2 — CID 21110182

IUPACethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N4O2/c1-3-33-23(32)20-14(2)31(18-6-4-5-17(11-18)24(25,26)27)22(30)19(13-29)21(20)16-9-7-15(12-28)8-10-16/h4-11,21H,3,30H2,1-2H3
InChIKeyITPVVSZEXIGHCY-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.71
Rot. Bonds4

About ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (PubChem CID 21110182) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
PubChem CID21110182
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Nameethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N4O2/c1-3-33-23(32)20-14(2)31(18-6-4-5-17(11-18)24(25,26)27)22(30)19(13-29)21(20)16-9-7-15(12-28)8-10-16/h4-11,21H,3,30H2,1-2H3
InChIKeyITPVVSZEXIGHCY-UHFFFAOYSA-N
XLogP4.71
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (CID 21110182) is ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(N)=C(C#N)C1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The InChIKey is ITPVVSZEXIGHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-3-33-23(32)20-14(2)31(18-6-4-5-17(11-18)24(25,26)27)22(30)19(13-29)21(20)16-9-7-15(12-28)8-10-16/h4-11,21H,3,30H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate has a molecular weight of 452.44 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(4-cyanophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 21110182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).