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

C40H36F2N4O5 — CID 71698286

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

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71698286) has the molecular formula C40H36F2N4O5 and a molecular weight of 690.75 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 71698286
• Molecular Formula: C40H36F2N4O5
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.27
• IUPAC Name: 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)cc1
• InChI: InChI=1S/C40H36F2N4O5/c1-48-28-10-6-25(7-11-28)34-22-30(29-20-26(41)8-12-33(29)45-34)40(47)44-27-9-13-37(32(42)21-27)51-36-14-15-43-35-24-39(38(49-2)23-31(35)36)50-19-5-18-46-16-3-4-17-46/h6-15,20-24H,3-5,16-19H2,1-2H3,(H,44,47)
• InChIKey: ACLUFQYNCIXYPM-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	8.65
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 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 71698286) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

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

The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)c3cc(F)ccc3n2)cc1.

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

The InChIKey is ACLUFQYNCIXYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N4O5/c1-48-28-10-6-25(7-11-28)34-22-30(29-20-26(41)8-12-33(29)45-34)40(47)44-27-9-13-37(32(42)21-27)51-36-14-15-43-35-24-39(38(49-2)23-31(35)36)50-19-5-18-46-16-3-4-17-46/h6-15,20-24H,3-5,16-19H2,1-2H3,(H,44,47).

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

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 690.75 g/mol, XLogP of 8.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71698286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).