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

C29H23ClFN3O5 — CID 159580303

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

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 159580303) has the molecular formula C29H23ClFN3O5 and a molecular weight of 547.97 g/mol. Its IUPAC name is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxamide
• PubChem CID: 159580303
• Molecular Formula: C29H23ClFN3O5
• Molecular Weight: 547.97 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxamide
• SMILES: COc1cc2nccc(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O
• InChI: InChI=1S/C29H23ClFN3O5/c1-38-24-14-22-19(13-20(24)27(32)37)23(6-9-33-22)39-28-21(30)10-17(15-34-28)12-26(36)29(7-8-29)25(35)11-16-2-4-18(31)5-3-16/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H2,32,37)
• InChIKey: MIXWTAMBLRLFDA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 121.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyquinoline-6-carboxamide?

The IUPAC name of 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxamide (CID 159580303) is 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-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-methoxyquinoline-6-carboxamide?

The canonical SMILES for 4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ncc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3Cl)c2cc1C(N)=O.

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

The InChIKey is MIXWTAMBLRLFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O5/c1-38-24-14-22-19(13-20(24)27(32)37)23(6-9-33-22)39-28-21(30)10-17(15-34-28)12-26(36)29(7-8-29)25(35)11-16-2-4-18(31)5-3-16/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H2,32,37).

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

4-[[3-chloro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 547.97 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 159580303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).