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

C39H33F4N5O5 — CID 71498139

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H33F4N5O5/c1-51-34-22-26-29(23-35(34)52-20-8-19-47-17-6-7-18-47)44-16-15-32(26)53-33-14-13-24(21-28(33)40)45-38(50)36-37(49)25-9-2-4-11-30(25)48(46-36)31-12-5-3-10-27(31)39(41,42)43/h2-5,9-16,21-23H,6-8,17-20H2,1H3,(H,45,50)
InChIKeyFDCKDXZISZRERO-UHFFFAOYSA-N
MW727.72 g/mol
LogP8.01
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide (PubChem CID 71498139) has the molecular formula C39H33F4N5O5 and a molecular weight of 727.72 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide
PubChem CID71498139
Molecular FormulaC39H33F4N5O5
Molecular Weight727.72 g/mol
Exact Mass727.24
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C39H33F4N5O5/c1-51-34-22-26-29(23-35(34)52-20-8-19-47-17-6-7-18-47)44-16-15-32(26)53-33-14-13-24(21-28(33)40)45-38(50)36-37(49)25-9-2-4-11-30(25)48(46-36)31-12-5-3-10-27(31)39(41,42)43/h2-5,9-16,21-23H,6-8,17-20H2,1H3,(H,45,50)
InChIKeyFDCKDXZISZRERO-UHFFFAOYSA-N
XLogP8.01
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.72
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide (CID 71498139) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
The InChIKey is FDCKDXZISZRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F4N5O5/c1-51-34-22-26-29(23-35(34)52-20-8-19-47-17-6-7-18-47)44-16-15-32(26)53-33-14-13-24(21-28(33)40)45-38(50)36-37(49)25-9-2-4-11-30(25)48(46-36)31-12-5-3-10-27(31)39(41,42)43/h2-5,9-16,21-23H,6-8,17-20H2,1H3,(H,45,50).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide has a molecular weight of 727.72 g/mol, XLogP of 8.01, 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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]cinnoline-3-carboxamide is sourced from PubChem (CID 71498139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).