2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide

C35H33F3N6O6 — CID 71738441

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

2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 71738441) has the molecular formula C35H33F3N6O6 and a molecular weight of 690.68 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• PubChem CID: 71738441
• Molecular Formula: C35H33F3N6O6
• Molecular Weight: 690.68 g/mol
• Exact Mass: 690.24
• IUPAC Name: 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)c(F)c5)c(=O)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C35H33F3N6O6/c1-42-34(46)32(41-44(35(42)47)22-8-9-24(36)25(37)18-22)33(45)40-21-7-10-29(26(38)17-21)50-28-11-12-39-27-20-31(30(48-2)19-23(27)28)49-16-6-15-43-13-4-3-5-14-43/h7-12,17-20H,3-6,13-16H2,1-2H3,(H,40,45)
• InChIKey: ZOBMUTRZINHGHK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 129.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.68
LogP ≤ 5	5.20
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 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 71738441) is 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(F)c(F)c5)c(=O)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1.

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

The InChIKey is ZOBMUTRZINHGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O6/c1-42-34(46)32(41-44(35(42)47)22-8-9-24(36)25(37)18-22)33(45)40-21-7-10-29(26(38)17-21)50-28-11-12-39-27-20-31(30(48-2)19-23(27)28)49-16-6-15-43-13-4-3-5-14-43/h7-12,17-20H,3-6,13-16H2,1-2H3,(H,40,45).

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

2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 690.68 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71738441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).