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

C36H35FN4O4 — CID 73353946

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H35FN4O4/c1-24-6-8-25(9-7-24)26-12-14-39-31(20-26)36(42)40-27-10-11-33(29(37)21-27)45-32-13-15-38-30-23-35(34(43-2)22-28(30)32)44-19-5-18-41-16-3-4-17-41/h6-15,20-23H,3-5,16-19H2,1-2H3,(H,40,42)
InChIKeyRUUVFPINVYGROZ-UHFFFAOYSA-N
MW606.70 g/mol
LogP7.66
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide (PubChem CID 73353946) has the molecular formula C36H35FN4O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide
PubChem CID73353946
Molecular FormulaC36H35FN4O4
Molecular Weight606.70 g/mol
Exact Mass606.26
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIInChI=1S/C36H35FN4O4/c1-24-6-8-25(9-7-24)26-12-14-39-31(20-26)36(42)40-27-10-11-33(29(37)21-27)45-32-13-15-38-30-23-35(34(43-2)22-28(30)32)44-19-5-18-41-16-3-4-17-41/h6-15,20-23H,3-5,16-19H2,1-2H3,(H,40,42)
InChIKeyRUUVFPINVYGROZ-UHFFFAOYSA-N
XLogP7.66
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 57.66
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-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide (CID 73353946) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)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-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)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-methylphenyl)pyridine-2-carboxamide?
The InChIKey is RUUVFPINVYGROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O4/c1-24-6-8-25(9-7-24)26-12-14-39-31(20-26)36(42)40-27-10-11-33(29(37)21-27)45-32-13-15-38-30-23-35(34(43-2)22-28(30)32)44-19-5-18-41-16-3-4-17-41/h6-15,20-23H,3-5,16-19H2,1-2H3,(H,40,42).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)pyridine-2-carboxamide has a molecular weight of 606.70 g/mol, XLogP of 7.66, 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-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 73353946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).