N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

C24H19F3N4O2 — CID 55958188

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H19F3N4O2/c1-3-16-7-4-9-18(13-16)29-21(32)15-31(2)23(33)20-11-6-12-28-22(20)30-19-10-5-8-17(14-19)24(25,26)27/h1,4-14H,15H2,2H3,(H,28,30)(H,29,32)
InChIKeyWNGBJXJMEFXTAL-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.54
Rot. Bonds6

About N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 55958188) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
PubChem CID55958188
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H19F3N4O2/c1-3-16-7-4-9-18(13-16)29-21(32)15-31(2)23(33)20-11-6-12-28-22(20)30-19-10-5-8-17(14-19)24(25,26)27/h1,4-14H,15H2,2H3,(H,28,30)(H,29,32)
InChIKeyWNGBJXJMEFXTAL-UHFFFAOYSA-N
XLogP4.54
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 56509980
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2532974
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3492575
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
CID 55993864
2-cyclopentylsulfanyl-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 55958968
N-ethyl-N-(2-hydroxyethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 78796215
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-(4-methoxyanilino)-N-methylbenzamide
CID 55957168
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55810939
2-(2-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632330
[2-(ethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2365493
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylacetamide
CID 55957425

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 55958188) is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The InChIKey is WNGBJXJMEFXTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-3-16-7-4-9-18(13-16)29-21(32)15-31(2)23(33)20-11-6-12-28-22(20)30-19-10-5-8-17(14-19)24(25,26)27/h1,4-14H,15H2,2H3,(H,28,30)(H,29,32).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 55958188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).