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

C34H34F2N6O5 — CID 134144241

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (PubChem CID 134144241) has the molecular formula C34H34F2N6O5 and a molecular weight of 644.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
• PubChem CID: 134144241
• Molecular Formula: C34H34F2N6O5
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.26
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C34H34F2N6O5/c1-40-32(39-42(34(40)44)24-10-7-22(35)8-11-24)33(43)38-23-9-12-29(26(36)19-23)47-28-13-14-37-27-21-31(30(45-2)20-25(27)28)46-18-6-17-41-15-4-3-5-16-41/h7-14,19-21H,3-6,15-18H2,1-2H3,(H,38,43)
• InChIKey: AZRVYURRCFBWQG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 112.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	5.71
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]-1-(4-fluorophenyl)-4-methyl-5-oxo-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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide (CID 134144241) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)cc5)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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide?

The InChIKey is AZRVYURRCFBWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O5/c1-40-32(39-42(34(40)44)24-10-7-22(35)8-11-24)33(43)38-23-9-12-29(26(36)19-23)47-28-13-14-37-27-21-31(30(45-2)20-25(27)28)46-18-6-17-41-15-4-3-5-16-41/h7-14,19-21H,3-6,15-18H2,1-2H3,(H,38,43).

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide has a molecular weight of 644.68 g/mol, XLogP of 5.71, 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]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134144241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).