6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid

C21H22F3N3O4 — CID 175336343

IUPAC6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C#N)N(C)C(CCN(C)C)=C(C(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4/c1-26(2)10-9-14-17(19(28)29)16(12-5-7-13(8-6-12)21(22,23)24)18(20(30)31-4)15(11-25)27(14)3/h5-8,16H,9-10H2,1-4H3,(H,28,29)
InChIKeyABPHBOVRDNBOCE-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.98
Rot. Bonds6

About 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid

6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (PubChem CID 175336343) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
PubChem CID175336343
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C#N)N(C)C(CCN(C)C)=C(C(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4/c1-26(2)10-9-14-17(19(28)29)16(12-5-7-13(8-6-12)21(22,23)24)18(20(30)31-4)15(11-25)27(14)3/h5-8,16H,9-10H2,1-4H3,(H,28,29)
InChIKeyABPHBOVRDNBOCE-UHFFFAOYSA-N
XLogP2.98
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[2-(dimethylamino)ethyl]-1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575870
4-(3,5-difluorophenyl)-2,6-bis[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4H-pyridine-3-carboxylic acid;dihydrochloride
CID 175004400
methyl 2-[2-(dimethylamino)ethyl]-5-(formyloxymethyl)-6-isocyano-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
CID 158130521
dimethyl 1-methyl-2,6-bis[2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate;hydrochloride
CID 71575763
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
(E)-but-2-enedioic acid;5-methoxycarbonyl-1,6-dimethyl-2-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid
CID 175007260
dimethyl 1,2-dimethyl-6-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575991
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642221
methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate;hydrochloride
CID 160707494
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1069788
(E)-3-formyloxyprop-2-enoic acid;methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(formyloxymethyl)-1,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 158743302
dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate
CID 15813207

Frequently Asked Questions

What is the IUPAC name of 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid (CID 175336343) is 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is COC(=O)C1=C(C#N)N(C)C(CCN(C)C)=C(C(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
The InChIKey is ABPHBOVRDNBOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-26(2)10-9-14-17(19(28)29)16(12-5-7-13(8-6-12)21(22,23)24)18(20(30)31-4)15(11-25)27(14)3/h5-8,16H,9-10H2,1-4H3,(H,28,29).
What are the key properties of 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid?
6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid has a molecular weight of 437.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2-[2-(dimethylamino)ethyl]-5-methoxycarbonyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175336343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).