Cabozantinib

C₂₈H₂₄FN₃O₅ — CID 25102847

About Cabozantinib

Cabozantinib (PubChem CID 25102847) has the molecular formula C₂₈H₂₄FN₃O₅ and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: Cabozantinib
• PubChem CID: 25102847
• Molecular Formula: C₂₈H₂₄FN₃O₅
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.17
• IUPAC Name: 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
• InChI: InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: ONIQOQHATWINJY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 98.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cabozantinib?

The IUPAC name of Cabozantinib (CID 25102847) is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for Cabozantinib?

The canonical SMILES for Cabozantinib is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.

What is the InChIKey of Cabozantinib?

The InChIKey is ONIQOQHATWINJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34).

What are the key properties of Cabozantinib?

Cabozantinib has a molecular weight of 501.51 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Cabozantinib is sourced from PubChem (CID 25102847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25102847 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4715 — approved-drug record (CC BY-SA 4.0)

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