N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C37H35F4N5O4 — CID 73352471

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 73352471) has the molecular formula C37H35F4N5O4 and a molecular weight of 689.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
• PubChem CID: 73352471
• Molecular Formula: C37H35F4N5O4
• Molecular Weight: 689.71 g/mol
• Exact Mass: 689.26
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C37H35F4N5O4/c1-45-15-17-46(18-16-45)14-3-19-49-35-23-30-28(22-34(35)48-2)32(11-13-42-30)50-33-9-8-27(21-29(33)38)44-36(47)31-20-25(10-12-43-31)24-4-6-26(7-5-24)37(39,40)41/h4-13,20-23H,3,14-19H2,1-2H3,(H,44,47)
• InChIKey: PANXQWFJZSTTQB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.71
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 73352471) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-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-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)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-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?

The InChIKey is PANXQWFJZSTTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F4N5O4/c1-45-15-17-46(18-16-45)14-3-19-49-35-23-30-28(22-34(35)48-2)32(11-13-42-30)50-33-9-8-27(21-29(33)38)44-36(47)31-20-25(10-12-43-31)24-4-6-26(7-5-24)37(39,40)41/h4-13,20-23H,3,14-19H2,1-2H3,(H,44,47).

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 689.71 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 73352471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).