ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

C29H33F3N4O3 — CID 129023795

IUPACethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N(C)CCOC)cc2)cc(C(=O)OCC)nc1Nc1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C29H33F3N4O3/c1-6-39-28(37)24-17-23(19-10-12-22(13-11-19)36(4)14-15-38-5)25(26(33)18(2)3)27(35-24)34-21-9-7-8-20(16-21)29(30,31)32/h7-13,16-18,33H,6,14-15H2,1-5H3,(H,34,35)/b33-26+
InChIKeyJDQVAADUQPOPTB-MHTZHOPKSA-N
MW542.60 g/mol
LogP6.79
Rot. Bonds11

About ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate

ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (PubChem CID 129023795) has the molecular formula C29H33F3N4O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
PubChem CID129023795
Molecular FormulaC29H33F3N4O3
Molecular Weight542.60 g/mol
Exact Mass542.25
IUPAC Nameethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N(C)CCOC)cc2)cc(C(=O)OCC)nc1Nc1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C29H33F3N4O3/c1-6-39-28(37)24-17-23(19-10-12-22(13-11-19)36(4)14-15-38-5)25(26(33)18(2)3)27(35-24)34-21-9-7-8-20(16-21)29(30,31)32/h7-13,16-18,33H,6,14-15H2,1-5H3,(H,34,35)/b33-26+
InChIKeyJDQVAADUQPOPTB-MHTZHOPKSA-N
XLogP6.79
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023687
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033793
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
ethyl 6-anilino-4-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-ethanimidoylpyridine-2-carboxylate
CID 129033707
4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290638
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
CID 129033621
4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
CID 145290047
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4041937
N-(2-methoxyethyl)-6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109323797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate (CID 129023795) is ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N(C)CCOC)cc2)cc(C(=O)OCC)nc1Nc1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
The InChIKey is JDQVAADUQPOPTB-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H33F3N4O3/c1-6-39-28(37)24-17-23(19-10-12-22(13-11-19)36(4)14-15-38-5)25(26(33)18(2)3)27(35-24)34-21-9-7-8-20(16-21)29(30,31)32/h7-13,16-18,33H,6,14-15H2,1-5H3,(H,34,35)/b33-26+.
What are the key properties of ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate?
ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate is sourced from PubChem (CID 129023795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).