1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide

C34H33F3N6O4 — CID 127053158

About 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide

1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide (PubChem CID 127053158) has the molecular formula C34H33F3N6O4 and a molecular weight of 646.67 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide
• PubChem CID: 127053158
• Molecular Formula: C34H33F3N6O4
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.25
• IUPAC Name: 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(F)c(F)c5)nn4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C34H33F3N6O4/c1-21-9-13-42(14-10-21)12-3-15-46-33-19-28-24(18-32(33)45-2)30(8-11-38-28)47-31-7-4-22(16-27(31)37)39-34(44)29-20-43(41-40-29)23-5-6-25(35)26(36)17-23/h4-8,11,16-21H,3,9-10,12-15H2,1-2H3,(H,39,44)
• InChIKey: VMUHZNRMFWNMPT-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide?

The IUPAC name of 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide (CID 127053158) is 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide?

The canonical SMILES for 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(F)c(F)c5)nn4)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide?

The InChIKey is VMUHZNRMFWNMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O4/c1-21-9-13-42(14-10-21)12-3-15-46-33-19-28-24(18-32(33)45-2)30(8-11-38-28)47-31-7-4-22(16-27(31)37)39-34(44)29-20-43(41-40-29)23-5-6-25(35)26(36)17-23/h4-8,11,16-21H,3,9-10,12-15H2,1-2H3,(H,39,44).

What are the key properties of 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide?

1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide has a molecular weight of 646.67 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide is sourced from PubChem (CID 127053158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).