N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide

C37H38FN5O5 — CID 170694406

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide (PubChem CID 170694406) has the molecular formula C37H38FN5O5 and a molecular weight of 651.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide
• PubChem CID: 170694406
• Molecular Formula: C37H38FN5O5
• Molecular Weight: 651.74 g/mol
• Exact Mass: 651.29
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nccn(-c5ccc(C)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C37H38FN5O5/c1-24-5-8-27(9-6-24)43-19-15-40-35(37(43)45)36(44)41-26-7-10-32(29(38)21-26)48-31-11-14-39-30-23-34(33(46-3)22-28(30)31)47-20-4-16-42-17-12-25(2)13-18-42/h5-11,14-15,19,21-23,25H,4,12-13,16-18,20H2,1-3H3,(H,41,44)
• InChIKey: KZPDNYMKIHQCKY-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	6.78
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 N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide (CID 170694406) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccn(-c5ccc(C)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

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

The InChIKey is KZPDNYMKIHQCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O5/c1-24-5-8-27(9-6-24)43-19-15-40-35(37(43)45)36(44)41-26-7-10-32(29(38)21-26)48-31-11-14-39-30-23-34(33(46-3)22-28(30)31)47-20-4-16-42-17-12-25(2)13-18-42/h5-11,14-15,19,21-23,25H,4,12-13,16-18,20H2,1-3H3,(H,41,44).

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide has a molecular weight of 651.74 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 170694406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).