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

C39H34F2N4O4 — CID 71698184

IUPAC6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H34F2N4O4/c1-47-37-23-30-34(24-38(37)48-19-7-18-45-16-5-6-17-45)42-15-14-35(30)49-36-13-11-27(21-31(36)41)43-39(46)29-22-33(25-8-3-2-4-9-25)44-32-12-10-26(40)20-28(29)32/h2-4,8-15,20-24H,5-7,16-19H2,1H3,(H,43,46)
InChIKeyJOVWHEAGFGXIPE-UHFFFAOYSA-N
MW660.72 g/mol
LogP8.65
Rot. Bonds11

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

6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (PubChem CID 71698184) has the molecular formula C39H34F2N4O4 and a molecular weight of 660.72 g/mol. Its IUPAC name is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
PubChem CID71698184
Molecular FormulaC39H34F2N4O4
Molecular Weight660.72 g/mol
Exact Mass660.25
IUPAC Name6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H34F2N4O4/c1-47-37-23-30-34(24-38(37)48-19-7-18-45-16-5-6-17-45)42-15-14-35(30)49-36-13-11-27(21-31(36)41)43-39(46)29-22-33(25-8-3-2-4-9-25)44-32-12-10-26(40)20-28(29)32/h2-4,8-15,20-24H,5-7,16-19H2,1H3,(H,43,46)
InChIKeyJOVWHEAGFGXIPE-UHFFFAOYSA-N
XLogP8.65
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-phenylquinoline-4-carboxamide?
The IUPAC name of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide (CID 71698184) is 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-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-phenylquinoline-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is JOVWHEAGFGXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N4O4/c1-47-37-23-30-34(24-38(37)48-19-7-18-45-16-5-6-17-45)42-15-14-35(30)49-36-13-11-27(21-31(36)41)43-39(46)29-22-33(25-8-3-2-4-9-25)44-32-12-10-26(40)20-28(29)32/h2-4,8-15,20-24H,5-7,16-19H2,1H3,(H,43,46).
What are the key properties of 6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide?
6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 660.72 g/mol, XLogP of 8.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylquinoline-4-carboxamide is sourced from PubChem (CID 71698184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).