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

C36H34F2N4O4 — CID 73346395

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)ccn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C36H34F2N4O4/c1-44-34-22-27-30(23-35(34)45-19-7-18-42-16-5-2-6-17-42)39-15-13-32(27)46-33-11-10-25(21-29(33)38)41-36(43)31-20-24(12-14-40-31)26-8-3-4-9-28(26)37/h3-4,8-15,20-23H,2,5-7,16-19H2,1H3,(H,41,43)
InChIKeyBCSJSMJDKXRSBQ-UHFFFAOYSA-N
MW624.69 g/mol
LogP7.88
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide (PubChem CID 73346395) has the molecular formula C36H34F2N4O4 and a molecular weight of 624.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide
PubChem CID73346395
Molecular FormulaC36H34F2N4O4
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)ccn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C36H34F2N4O4/c1-44-34-22-27-30(23-35(34)45-19-7-18-42-16-5-2-6-17-42)39-15-13-32(27)46-33-11-10-25(21-29(33)38)41-36(43)31-20-24(12-14-40-31)26-8-3-4-9-28(26)37/h3-4,8-15,20-23H,2,5-7,16-19H2,1H3,(H,41,43)
InChIKeyBCSJSMJDKXRSBQ-UHFFFAOYSA-N
XLogP7.88
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 57.88
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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N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
CID 56604907
2-Benzyl-5-(3-Fluoro-4-{[6-Methoxy-7-(3-Morpholin-4-Ylpropoxy)quinolin-4-Yl]oxy}phenyl)-3-Methylpyrimidin-4(3h)-One
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CID 11857432

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide (CID 73346395) is N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5F)ccn4)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
The InChIKey is BCSJSMJDKXRSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N4O4/c1-44-34-22-27-30(23-35(34)45-19-7-18-42-16-5-2-6-17-42)39-15-13-32(27)46-33-11-10-25(21-29(33)38)41-36(43)31-20-24(12-14-40-31)26-8-3-4-9-28(26)37/h3-4,8-15,20-23H,2,5-7,16-19H2,1H3,(H,41,43).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 7.88, 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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-fluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 73346395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).