N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide

C34H35F2N7O5 — CID 134147040

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (PubChem CID 134147040) has the molecular formula C34H35F2N7O5 and a molecular weight of 659.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
• PubChem CID: 134147040
• Molecular Formula: C34H35F2N7O5
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.27
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C34H35F2N7O5/c1-40-13-15-42(16-14-40)12-5-17-47-31-21-27-25(20-30(31)46-3)28(10-11-37-27)48-29-9-8-23(19-26(29)36)38-33(44)32-39-43(34(45)41(32)2)24-7-4-6-22(35)18-24/h4,6-11,18-21H,5,12-17H2,1-3H3,(H,38,44)
• InChIKey: FDRIIYJUHIRODA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 115.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (CID 134147040) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.

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

The InChIKey is FDRIIYJUHIRODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O5/c1-40-13-15-42(16-14-40)12-5-17-47-31-21-27-25(20-30(31)46-3)28(10-11-37-27)48-29-9-8-23(19-26(29)36)38-33(44)32-39-43(34(45)41(32)2)24-7-4-6-22(35)18-24/h4,6-11,18-21H,5,12-17H2,1-3H3,(H,38,44).

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide has a molecular weight of 659.69 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134147040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).