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

C37H38FN5O4 — CID 73347903

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C37H38FN5O4/c1-25-7-4-5-8-28(25)26-11-13-40-32(21-26)37(44)41-27-9-10-34(30(38)22-27)47-33-12-14-39-31-24-36(35(45-3)23-29(31)33)46-20-6-15-43-18-16-42(2)17-19-43/h4-5,7-14,21-24H,6,15-20H2,1-3H3,(H,41,44)
InChIKeyLKJFGAFEPSNWPJ-UHFFFAOYSA-N
MW635.74 g/mol
LogP6.81
Rot. Bonds11

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

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide (PubChem CID 73347903) has the molecular formula C37H38FN5O4 and a molecular weight of 635.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
PubChem CID73347903
Molecular FormulaC37H38FN5O4
Molecular Weight635.74 g/mol
Exact Mass635.29
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C37H38FN5O4/c1-25-7-4-5-8-28(25)26-11-13-40-32(21-26)37(44)41-27-9-10-34(30(38)22-27)47-33-12-14-39-31-24-36(35(45-3)23-29(31)33)46-20-6-15-43-18-16-42(2)17-19-43/h4-5,7-14,21-24H,6,15-20H2,1-3H3,(H,41,44)
InChIKeyLKJFGAFEPSNWPJ-UHFFFAOYSA-N
XLogP6.81
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide (CID 73347903) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5C)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?
The InChIKey is LKJFGAFEPSNWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O4/c1-25-7-4-5-8-28(25)26-11-13-40-32(21-26)37(44)41-27-9-10-34(30(38)22-27)47-33-12-14-39-31-24-36(35(45-3)23-29(31)33)46-20-6-15-43-18-16-42(2)17-19-43/h4-5,7-14,21-24H,6,15-20H2,1-3H3,(H,41,44).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide has a molecular weight of 635.74 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 73347903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).