2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone

C23H22FN3O2 — CID 149284964

IUPAC2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
SMILESC/C=C(\c1ccc(CC(=O)c2cncc(F)c2C)nc1)c1ccc(OCC)nc1
InChIInChI=1S/C23H22FN3O2/c1-4-19(17-7-9-23(27-12-17)29-5-2)16-6-8-18(26-11-16)10-22(28)20-13-25-14-21(24)15(20)3/h4,6-9,11-14H,5,10H2,1-3H3/b19-4+
InChIKeyXTRRZQBTRXAVCY-RMOCHZDMSA-N
MW391.45 g/mol
LogP4.59
Rot. Bonds7

About 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone

2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone (PubChem CID 149284964) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
PubChem CID149284964
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
SMILESC/C=C(\c1ccc(CC(=O)c2cncc(F)c2C)nc1)c1ccc(OCC)nc1
InChIInChI=1S/C23H22FN3O2/c1-4-19(17-7-9-23(27-12-17)29-5-2)16-6-8-18(26-11-16)10-22(28)20-13-25-14-21(24)15(20)3/h4,6-9,11-14H,5,10H2,1-3H3/b19-4+
InChIKeyXTRRZQBTRXAVCY-RMOCHZDMSA-N
XLogP4.59
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone (CID 149284964) is 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone is C/C=C(\c1ccc(CC(=O)c2cncc(F)c2C)nc1)c1ccc(OCC)nc1.
What is the InChIKey of 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The InChIKey is XTRRZQBTRXAVCY-RMOCHZDMSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-4-19(17-7-9-23(27-12-17)29-5-2)16-6-8-18(26-11-16)10-22(28)20-13-25-14-21(24)15(20)3/h4,6-9,11-14H,5,10H2,1-3H3/b19-4+.
What are the key properties of 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone has a molecular weight of 391.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 149284964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).