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

C34H36FN7O5 — CID 134132950

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 134132950) has the molecular formula C34H36FN7O5 and a molecular weight of 641.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 134132950
• Molecular Formula: C34H36FN7O5
• Molecular Weight: 641.70 g/mol
• Exact Mass: 641.28
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]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)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C34H36FN7O5/c1-39-15-17-41(18-16-39)14-7-19-46-31-22-27-25(21-30(31)45-3)28(12-13-36-27)47-29-11-10-23(20-26(29)35)37-33(43)32-38-42(34(44)40(32)2)24-8-5-4-6-9-24/h4-6,8-13,20-22H,7,14-19H2,1-3H3,(H,37,43)
• InChIKey: GDKGAWJKDBKJKB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 115.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.70
LogP ≤ 5	4.33
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]-4-methyl-5-oxo-1-phenyl-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]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide (CID 134132950) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]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)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]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide?

The InChIKey is GDKGAWJKDBKJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O5/c1-39-15-17-41(18-16-39)14-7-19-46-31-22-27-25(21-30(31)45-3)28(12-13-36-27)47-29-11-10-23(20-26(29)35)37-33(43)32-38-42(34(44)40(32)2)24-8-5-4-6-9-24/h4-6,8-13,20-22H,7,14-19H2,1-3H3,(H,37,43).

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 641.70 g/mol, XLogP of 4.33, 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]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134132950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).