1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H23F2N5O5 — CID 155674593

About 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155674593) has the molecular formula C28H23F2N5O5 and a molecular weight of 547.52 g/mol. Its IUPAC name is 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 155674593
• Molecular Formula: C28H23F2N5O5
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.17
• IUPAC Name: 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CNC(=O)c1cc2c(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OC
• InChI: InChI=1S/C28H23F2N5O5/c1-31-24(36)19-12-18-21(13-23(19)39-2)32-10-7-22(18)40-25-20(30)11-17(14-33-25)35-27(38)28(8-9-28)26(37)34-16-5-3-15(29)4-6-16/h3-7,10-14H,8-9H2,1-2H3,(H,31,36)(H,34,37)(H,35,38)
• InChIKey: NCXABWHSVZIZLD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
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 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155674593) is 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CNC(=O)c1cc2c(Oc3ncc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OC.

What is the InChIKey of 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is NCXABWHSVZIZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O5/c1-31-24(36)19-12-18-21(13-23(19)39-2)32-10-7-22(18)40-25-20(30)11-17(14-33-25)35-27(38)28(8-9-28)26(37)34-16-5-3-15(29)4-6-16/h3-7,10-14H,8-9H2,1-2H3,(H,31,36)(H,34,37)(H,35,38).

What are the key properties of 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 547.52 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[5-fluoro-6-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxy-3-pyridinyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155674593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).