sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride

C32H30F2N3NaO7 — CID 175044490

About sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride

sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride (PubChem CID 175044490) has the molecular formula C32H30F2N3NaO7 and a molecular weight of 629.59 g/mol. Its IUPAC name is sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride
• PubChem CID: 175044490
• Molecular Formula: C32H30F2N3NaO7
• Molecular Weight: 629.59 g/mol
• Exact Mass: 629.19
• IUPAC Name: sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCC(=O)O.[H-].[Na+]
• InChI: InChI=1S/C32H29F2N3O7.Na.H/c1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)34)37-31(41)32(12-13-32)30(40)36-20-7-5-19(33)6-8-20;;/h5-11,14,16-18H,2-4,12-13,15H2,1H3,(H,36,40)(H,37,41)(H,38,39);;/q;+1;-1
• InChIKey: SLKJVGLJAJOMCP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride?

The IUPAC name of sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride (CID 175044490) is sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride.

What is the SMILES notation for sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride?

The canonical SMILES for sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCC(=O)O.[H-].[Na+].

What is the InChIKey of sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride?

The InChIKey is SLKJVGLJAJOMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O7.Na.H/c1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)34)37-31(41)32(12-13-32)30(40)36-20-7-5-19(33)6-8-20;;/h5-11,14,16-18H,2-4,12-13,15H2,1H3,(H,36,40)(H,37,41)(H,38,39);;/q;+1;-1.

What are the key properties of sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride?

sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride has a molecular weight of 629.59 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride is sourced from PubChem (CID 175044490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).