3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid

C24H22FN3O3 — CID 155315064

About 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid

3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid (PubChem CID 155315064) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid
• PubChem CID: 155315064
• Molecular Formula: C24H22FN3O3
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.16
• IUPAC Name: 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc2c(c1)OCCC2/C=C/Nc1cnccc1C(=O)O)c1ccccc1F
• InChI: InChI=1S/C24H22FN3O3/c1-28(22-5-3-2-4-20(22)25)17-6-7-18-16(10-13-31-23(18)14-17)8-12-27-21-15-26-11-9-19(21)24(29)30/h2-9,11-12,14-16,27H,10,13H2,1H3,(H,29,30)/b12-8+
• InChIKey: PVNORWYXTYBSBD-XYOKQWHBSA-N
• XLogP: 5.18
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid (CID 155315064) is 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid is CN(c1ccc2c(c1)OCCC2/C=C/Nc1cnccc1C(=O)O)c1ccccc1F.

What is the InChIKey of 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid?

The InChIKey is PVNORWYXTYBSBD-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-28(22-5-3-2-4-20(22)25)17-6-7-18-16(10-13-31-23(18)14-17)8-12-27-21-15-26-11-9-19(21)24(29)30/h2-9,11-12,14-16,27H,10,13H2,1H3,(H,29,30)/b12-8+.

What are the key properties of 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid?

3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid has a molecular weight of 419.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-2-[7-(2-fluoro-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethenyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155315064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).