3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide

C31H26ClN5O4 — CID 46006259

IUPAC3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(-n2ncc(Oc3ccc(Cl)c(C)c3)c(Nc3cccc(C(=O)NCc4ccccn4)c3)c2=O)cc1
InChIInChI=1S/C31H26ClN5O4/c1-20-16-26(13-14-27(20)32)41-28-19-35-37(24-9-11-25(40-2)12-10-24)31(39)29(28)36-22-8-5-6-21(17-22)30(38)34-18-23-7-3-4-15-33-23/h3-17,19,36H,18H2,1-2H3,(H,34,38)
InChIKeyLZOKMGWLXSZUPD-UHFFFAOYSA-N
MW568.03 g/mol
LogP6.06
Rot. Bonds9

About 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide

3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 46006259) has the molecular formula C31H26ClN5O4 and a molecular weight of 568.03 g/mol. Its IUPAC name is 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID46006259
Molecular FormulaC31H26ClN5O4
Molecular Weight568.03 g/mol
Exact Mass567.17
IUPAC Name3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(-n2ncc(Oc3ccc(Cl)c(C)c3)c(Nc3cccc(C(=O)NCc4ccccn4)c3)c2=O)cc1
InChIInChI=1S/C31H26ClN5O4/c1-20-16-26(13-14-27(20)32)41-28-19-35-37(24-9-11-25(40-2)12-10-24)31(39)29(28)36-22-8-5-6-21(17-22)30(38)34-18-23-7-3-4-15-33-23/h3-17,19,36H,18H2,1-2H3,(H,34,38)
InChIKeyLZOKMGWLXSZUPD-UHFFFAOYSA-N
XLogP6.06
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835543
3-[[5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 46002197
3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 42830823
4-[[5-(3-methoxyphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 46147931
N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
CID 42833436
3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46002261
N-cyclopropyl-3-[[5-(3-methoxyphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]benzamide
CID 42832502
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444
3-[(2-benzyl-5-ethoxy-3-oxopyridazin-4-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835292
4-[[2-(4-methoxyphenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-propylbenzamide
CID 46002193
4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(4-chlorophenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 46147929
4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 42833437

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide (CID 46006259) is 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(-n2ncc(Oc3ccc(Cl)c(C)c3)c(Nc3cccc(C(=O)NCc4ccccn4)c3)c2=O)cc1.
What is the InChIKey of 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is LZOKMGWLXSZUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O4/c1-20-16-26(13-14-27(20)32)41-28-19-35-37(24-9-11-25(40-2)12-10-24)31(39)29(28)36-22-8-5-6-21(17-22)30(38)34-18-23-7-3-4-15-33-23/h3-17,19,36H,18H2,1-2H3,(H,34,38).
What are the key properties of 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide?
3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 568.03 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 46006259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).