4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide

C30H27FN4O5 — CID 59598450

About 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide

4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide (PubChem CID 59598450) has the molecular formula C30H27FN4O5 and a molecular weight of 542.57 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide
• PubChem CID: 59598450
• Molecular Formula: C30H27FN4O5
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide
• SMILES: COc1cc2nccc(Oc3ccc(C(=O)NCc4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C30H27FN4O5/c1-18-22(30(37)35(34(18)2)20-8-6-5-7-9-20)17-33-29(36)19-10-11-26(23(31)14-19)40-25-12-13-32-24-16-28(39-4)27(38-3)15-21(24)25/h5-16H,17H2,1-4H3,(H,33,36)
• InChIKey: HKPDCIGAFLPKOI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide?

The IUPAC name of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide (CID 59598450) is 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide.

What is the SMILES notation for 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide?

The canonical SMILES for 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide is COc1cc2nccc(Oc3ccc(C(=O)NCc4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC.

What is the InChIKey of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide?

The InChIKey is HKPDCIGAFLPKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O5/c1-18-22(30(37)35(34(18)2)20-8-6-5-7-9-20)17-33-29(36)19-10-11-26(23(31)14-19)40-25-12-13-32-24-16-28(39-4)27(38-3)15-21(24)25/h5-16H,17H2,1-4H3,(H,33,36).

What are the key properties of 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide?

4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide has a molecular weight of 542.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 59598450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).