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

C36H32F4N4O4 — CID 73355485

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H32F4N4O4/c1-46-33-21-27-29(22-34(33)47-18-4-17-44-15-2-3-16-44)41-14-12-31(27)48-32-10-9-26(20-28(32)37)43-35(45)30-19-24(11-13-42-30)23-5-7-25(8-6-23)36(38,39)40/h5-14,19-22H,2-4,15-18H2,1H3,(H,43,45)
InChIKeyIARARWMEEHJSSO-UHFFFAOYSA-N
MW660.67 g/mol
LogP8.37
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 73355485) has the molecular formula C36H32F4N4O4 and a molecular weight of 660.67 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID73355485
Molecular FormulaC36H32F4N4O4
Molecular Weight660.67 g/mol
Exact Mass660.24
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H32F4N4O4/c1-46-33-21-27-29(22-34(33)47-18-4-17-44-15-2-3-16-44)41-14-12-31(27)48-32-10-9-26(20-28(32)37)43-35(45)30-19-24(11-13-42-30)23-5-7-25(8-6-23)36(38,39)40/h5-14,19-22H,2-4,15-18H2,1H3,(H,43,45)
InChIKeyIARARWMEEHJSSO-UHFFFAOYSA-N
XLogP8.37
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 58.37
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 N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 73355485) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C(F)(F)F)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is IARARWMEEHJSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F4N4O4/c1-46-33-21-27-29(22-34(33)47-18-4-17-44-15-2-3-16-44)41-14-12-31(27)48-32-10-9-26(20-28(32)37)43-35(45)30-19-24(11-13-42-30)23-5-7-25(8-6-23)36(38,39)40/h5-14,19-22H,2-4,15-18H2,1H3,(H,43,45).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 660.67 g/mol, XLogP of 8.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 73355485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).