methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid

C17H18F3N3O4 — CID 146121213

IUPACmethyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccnc(Nc2cccc(N(C)C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O2.C2HF3O2/c1-18(2)13-6-4-5-12(10-13)17-14-9-11(7-8-16-14)15(19)20-3;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,16,17);(H,6,7)
InChIKeyADHUWZCJLCJJPY-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.31
Rot. Bonds4

About methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid

methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146121213) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID146121213
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Namemethyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccnc(Nc2cccc(N(C)C)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O2.C2HF3O2/c1-18(2)13-6-4-5-12(10-13)17-14-9-11(7-8-16-14)15(19)20-3;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,16,17);(H,6,7)
InChIKeyADHUWZCJLCJJPY-UHFFFAOYSA-N
XLogP3.31
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic 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

methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
2-[3-(dimethylamino)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092673
methyl 3-[[4-[butyl(methyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109175534
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715
methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109169096
2-[3-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]pyridine-4-carboxamide
CID 117085868
methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
CID 82776085
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109169805
N-(2-methoxyethyl)-2-[3-(trifluoromethyl)anilino]pyridine-4-carboxamide
CID 109166817
methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
CID 114222382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 146121213) is methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccnc(Nc2cccc(N(C)C)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ADHUWZCJLCJJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C2HF3O2/c1-18(2)13-6-4-5-12(10-13)17-14-9-11(7-8-16-14)15(19)20-3;3-2(4,5)1(6)7/h4-10H,1-3H3,(H,16,17);(H,6,7).
What are the key properties of methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid?
methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 385.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dimethylamino)anilino]pyridine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146121213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).