2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate

C21H22FN5O4 — CID 23004177

IUPAC2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
SMILESCC(=O)C1=C(C)N(c2ccc(F)cc2)C(COC(C)N=[N+]=[N-])=C(C(=O)OCCC#N)C1
InChIInChI=1S/C21H22FN5O4/c1-13-18(14(2)28)11-19(21(29)30-10-4-9-23)20(12-31-15(3)25-26-24)27(13)17-7-5-16(22)6-8-17/h5-8,15H,4,10-12H2,1-3H3
InChIKeyHQTDHWSQTBRWFR-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.28
Rot. Bonds9

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

2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate (PubChem CID 23004177) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
PubChem CID23004177
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
SMILESCC(=O)C1=C(C)N(c2ccc(F)cc2)C(COC(C)N=[N+]=[N-])=C(C(=O)OCCC#N)C1
InChIInChI=1S/C21H22FN5O4/c1-13-18(14(2)28)11-19(21(29)30-10-4-9-23)20(12-31-15(3)25-26-24)27(13)17-7-5-16(22)6-8-17/h5-8,15H,4,10-12H2,1-3H3
InChIKeyHQTDHWSQTBRWFR-UHFFFAOYSA-N
XLogP4.28
TPSA128.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylic acid
CID 23004046
2-cyanoethyl 5-acetyl-2-(2-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate
CID 23004050
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
3-O-tert-butyl 5-O-(2-cyanoethyl) 2-(2-azidoethoxymethyl)-6-ethyl-1-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 23004122
diethyl 5-acetyl-6-methyl-1-phenyl-4H-pyridine-2,3-dicarboxylate
CID 44551349

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate (CID 23004177) is 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate is CC(=O)C1=C(C)N(c2ccc(F)cc2)C(COC(C)N=[N+]=[N-])=C(C(=O)OCCC#N)C1.
What is the InChIKey of 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate?
The InChIKey is HQTDHWSQTBRWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-13-18(14(2)28)11-19(21(29)30-10-4-9-23)20(12-31-15(3)25-26-24)27(13)17-7-5-16(22)6-8-17/h5-8,15H,4,10-12H2,1-3H3.
What are the key properties of 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate?
2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 5-acetyl-2-(1-azidoethoxymethyl)-1-(4-fluorophenyl)-6-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 23004177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).