5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid

C18H19FN4O4 — CID 23004046

IUPAC5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)N(c2ccc(F)cc2)C(COCCN=[N+]=[N-])=C(C(=O)O)C1
InChIInChI=1S/C18H19FN4O4/c1-11-15(12(2)24)9-16(18(25)26)17(10-27-8-7-21-22-20)23(11)14-5-3-13(19)4-6-14/h3-6H,7-10H2,1-2H3,(H,25,26)
InChIKeyDZYZNOULPWBLHO-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.56
Rot. Bonds8

About 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid

5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid (PubChem CID 23004046) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
PubChem CID23004046
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)N(c2ccc(F)cc2)C(COCCN=[N+]=[N-])=C(C(=O)O)C1
InChIInChI=1S/C18H19FN4O4/c1-11-15(12(2)24)9-16(18(25)26)17(10-27-8-7-21-22-20)23(11)14-5-3-13(19)4-6-14/h3-6H,7-10H2,1-2H3,(H,25,26)
InChIKeyDZYZNOULPWBLHO-UHFFFAOYSA-N
XLogP3.56
TPSA115.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-acetyl-1-(4-fluorophenyl)-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44551350
4-ethoxy-2-ethyl-3-(N-ethyl-3,4-difluoroanilino)-4-oxobut-2-enoic acid
CID 67643247
4-ethoxy-2-ethyl-3-(N-ethyl-2,3,4-trifluoroanilino)-4-oxobut-2-enoic acid
CID 67781424
2-cyanoethyl 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004050
2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004177
5-ethoxycarbonyl-2,6-dimethyl-1-phenyl-4H-pyridine-3-carboxylic acid
CID 175903545
5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004062
2-cyanoethyl 5-acetyl-2-(3-azidopropoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylate
CID 23004063
5-acetyl-2-(2-azidoethoxymethyl)-6-methyl-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004085
6-(2-azidoethoxymethyl)-2-ethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(4-nitrophenyl)-4H-pyridine-3-carboxylic acid
CID 23004153
diethyl 5-acetyl-6-methyl-1-phenyl-4H-pyridine-2,3-dicarboxylate
CID 44551349

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid (CID 23004046) is 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid is CC(=O)C1=C(C)N(c2ccc(F)cc2)C(COCCN=[N+]=[N-])=C(C(=O)O)C1.
What is the InChIKey of 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid?
The InChIKey is DZYZNOULPWBLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-11-15(12(2)24)9-16(18(25)26)17(10-27-8-7-21-22-20)23(11)14-5-3-13(19)4-6-14/h3-6H,7-10H2,1-2H3,(H,25,26).
What are the key properties of 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid?
5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 23004046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).