N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide

C24H19ClFN3O3 — CID 155779126

IUPACN-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide
SMILESCOc1ccc2c(Oc3cccc(C(=O)NCc4ccnc(Cl)c4F)c3C)ccnc2c1
InChIInChI=1S/C24H19ClFN3O3/c1-14-17(24(30)29-13-15-8-10-28-23(25)22(15)26)4-3-5-20(14)32-21-9-11-27-19-12-16(31-2)6-7-18(19)21/h3-12H,13H2,1-2H3,(H,29,30)
InChIKeyLIYIBDWTBHYDBJ-UHFFFAOYSA-N
MW451.89 g/mol
LogP5.46
Rot. Bonds6

About N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide

N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide (PubChem CID 155779126) has the molecular formula C24H19ClFN3O3 and a molecular weight of 451.89 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide
PubChem CID155779126
Molecular FormulaC24H19ClFN3O3
Molecular Weight451.89 g/mol
Exact Mass451.11
IUPAC NameN-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide
SMILESCOc1ccc2c(Oc3cccc(C(=O)NCc4ccnc(Cl)c4F)c3C)ccnc2c1
InChIInChI=1S/C24H19ClFN3O3/c1-14-17(24(30)29-13-15-8-10-28-23(25)22(15)26)4-3-5-20(14)32-21-9-11-27-19-12-16(31-2)6-7-18(19)21/h3-12H,13H2,1-2H3,(H,29,30)
InChIKeyLIYIBDWTBHYDBJ-UHFFFAOYSA-N
XLogP5.46
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide?
The IUPAC name of N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide (CID 155779126) is N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide?
The canonical SMILES for N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide is COc1ccc2c(Oc3cccc(C(=O)NCc4ccnc(Cl)c4F)c3C)ccnc2c1.
What is the InChIKey of N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide?
The InChIKey is LIYIBDWTBHYDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3/c1-14-17(24(30)29-13-15-8-10-28-23(25)22(15)26)4-3-5-20(14)32-21-9-11-27-19-12-16(31-2)6-7-18(19)21/h3-12H,13H2,1-2H3,(H,29,30).
What are the key properties of N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide?
N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide has a molecular weight of 451.89 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-(7-methoxyquinolin-4-yl)oxy-2-methylbenzamide is sourced from PubChem (CID 155779126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).