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

C39H33ClF2N4O4 — CID 71698185

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

2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (PubChem CID 71698185) has the molecular formula C39H33ClF2N4O4 and a molecular weight of 695.17 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
• PubChem CID: 71698185
• Molecular Formula: C39H33ClF2N4O4
• Molecular Weight: 695.17 g/mol
• Exact Mass: 694.22
• IUPAC Name: 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C39H33ClF2N4O4/c1-48-37-22-30-34(23-38(37)49-17-5-16-46-14-2-3-15-46)43-13-12-35(30)50-36-11-9-27(20-31(36)42)44-39(47)29-21-33(24-6-4-7-25(40)18-24)45-32-10-8-26(41)19-28(29)32/h4,6-13,18-23H,2-3,5,14-17H2,1H3,(H,44,47)
• InChIKey: LALAFGCPFSXPPR-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.17
LogP ≤ 5	9.30
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 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (CID 71698185) is 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

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

The canonical SMILES for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1.

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

The InChIKey is LALAFGCPFSXPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33ClF2N4O4/c1-48-37-22-30-34(23-38(37)49-17-5-16-46-14-2-3-15-46)43-13-12-35(30)50-36-11-9-27(20-31(36)42)44-39(47)29-21-33(24-6-4-7-25(40)18-24)45-32-10-8-26(41)19-28(29)32/h4,6-13,18-23H,2-3,5,14-17H2,1H3,(H,44,47).

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

2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide has a molecular weight of 695.17 g/mol, XLogP of 9.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71698185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).