4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide

C₃₀H₂₅ClFN₃O₆ — CID 161247295

About 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide (PubChem CID 161247295) has the molecular formula C₃₀H₂₅ClFN₃O₆ and a molecular weight of 578.00 g/mol. Its IUPAC name is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide
• PubChem CID: 161247295
• Molecular Formula: C₃₀H₂₅ClFN₃O₆
• Molecular Weight: 578.00 g/mol
• Exact Mass: 577.14
• IUPAC Name: 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide
• SMILES: NC(=O)c1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCO
• InChI: InChI=1S/C30H25ClFN3O6/c31-22-11-18(13-27(38)30(6-7-30)26(37)12-17-1-3-19(32)4-2-17)16-35-29(22)41-24-5-8-34-23-15-25(40-10-9-36)21(28(33)39)14-20(23)24/h1-5,8,11,14-16,36H,6-7,9-10,12-13H2,(H2,33,39)
• InChIKey: VAUOUNBYMOUQSR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 141.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.00
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide?

The IUPAC name of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide (CID 161247295) is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide.

What is the SMILES notation for 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide?

The canonical SMILES for 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide is NC(=O)c1cc2c(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCO.

What is the InChIKey of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide?

The InChIKey is VAUOUNBYMOUQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O6/c31-22-11-18(13-27(38)30(6-7-30)26(37)12-17-1-3-19(32)4-2-17)16-35-29(22)41-24-5-8-34-23-15-25(40-10-9-36)21(28(33)39)14-20(23)24/h1-5,8,11,14-16,36H,6-7,9-10,12-13H2,(H2,33,39).

What are the key properties of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide?

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide has a molecular weight of 578.00 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-(2-hydroxyethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 161247295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161247295 — identifiers, structure, computed properties (public domain)

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