N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C29H25FN4O5 — CID 56604907

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 56604907) has the molecular formula C29H25FN4O5 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 56604907
• Molecular Formula: C29H25FN4O5
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
• InChI: InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
• InChIKey: SBLMCLDRWJNEJK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 56604907) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

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

The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC.

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

The InChIKey is SBLMCLDRWJNEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35).

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

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 56604907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).