N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide

C34H35FN6O5 — CID 134143266

About N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 134143266) has the molecular formula C34H35FN6O5 and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 134143266
• Molecular Formula: C34H35FN6O5
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.27
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C34H35FN6O5/c1-39-32(38-41(34(39)43)24-10-5-3-6-11-24)33(42)37-23-12-13-29(26(35)20-23)46-28-14-15-36-27-22-31(30(44-2)21-25(27)28)45-19-9-18-40-16-7-4-8-17-40/h3,5-6,10-15,20-22H,4,7-9,16-19H2,1-2H3,(H,37,42)
• InChIKey: HRQJJKNHFVXYLL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 112.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide (CID 134143266) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

The InChIKey is HRQJJKNHFVXYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O5/c1-39-32(38-41(34(39)43)24-10-5-3-6-11-24)33(42)37-23-12-13-29(26(35)20-23)46-28-14-15-36-27-22-31(30(44-2)21-25(27)28)45-19-9-18-40-16-7-4-8-17-40/h3,5-6,10-15,20-22H,4,7-9,16-19H2,1-2H3,(H,37,42).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134143266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).