N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide

C36H35FN4O4 — CID 73355490

About N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide (PubChem CID 73355490) has the molecular formula C36H35FN4O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
• PubChem CID: 73355490
• Molecular Formula: C36H35FN4O4
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.26
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C36H35FN4O4/c1-24-8-3-4-9-27(24)25-12-14-39-31(20-25)36(42)40-26-10-11-33(29(37)21-26)45-32-13-15-38-30-23-35(34(43-2)22-28(30)32)44-19-7-18-41-16-5-6-17-41/h3-4,8-15,20-23H,5-7,16-19H2,1-2H3,(H,40,42)
• InChIKey: KLVOHYIGTKDTDT-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide (CID 73355490) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?

The InChIKey is KLVOHYIGTKDTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O4/c1-24-8-3-4-9-27(24)25-12-14-39-31(20-25)36(42)40-26-10-11-33(29(37)21-26)45-32-13-15-38-30-23-35(34(43-2)22-28(30)32)44-19-7-18-41-16-5-6-17-41/h3-4,8-15,20-23H,5-7,16-19H2,1-2H3,(H,40,42).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 7.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 73355490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).