4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline

C33H35FN4O5 — CID 122193932

About 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline

4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline (PubChem CID 122193932) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
• PubChem CID: 122193932
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline
• SMILES: Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1
• InChI: InChI=1S/C33H35FN4O5/c1-38-33(30(23-36-38)25-10-13-35-14-11-25)26-6-8-28(9-7-26)43-24-27-22-32(29-4-2-3-5-31(29)37-27)42-21-20-41-19-18-40-17-16-39-15-12-34/h2-11,13-14,22-23H,12,15-21,24H2,1H3
• InChIKey: QYRGLBJGSBKUII-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 89.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?

The IUPAC name of 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline (CID 122193932) is 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline.

What is the SMILES notation for 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?

The canonical SMILES for 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline is Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cc(OCCOCCOCCOCCF)c3ccccc3n2)cc1.

What is the InChIKey of 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?

The InChIKey is QYRGLBJGSBKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-38-33(30(23-36-38)25-10-13-35-14-11-25)26-6-8-28(9-7-26)43-24-27-22-32(29-4-2-3-5-31(29)37-27)42-21-20-41-19-18-40-17-16-39-15-12-34/h2-11,13-14,22-23H,12,15-21,24H2,1H3.

What are the key properties of 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline?

4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline has a molecular weight of 586.66 g/mol, XLogP of 5.67, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethoxy]-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 122193932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).