3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide

C31H24ClFN4O3 — CID 42833444

IUPAC3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCc1cccc(Oc2cnn(-c3ccc(Cl)cc3)c(=O)c2Nc2cccc(C(=O)NCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C31H24ClFN4O3/c1-20-4-2-7-27(16-20)40-28-19-35-37(26-14-10-23(32)11-15-26)31(39)29(28)36-25-6-3-5-22(17-25)30(38)34-18-21-8-12-24(33)13-9-21/h2-17,19,36H,18H2,1H3,(H,34,38)
InChIKeyIJZWPBQBWGFFBQ-UHFFFAOYSA-N
MW555.01 g/mol
LogP6.80
Rot. Bonds8

About 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide

3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 42833444) has the molecular formula C31H24ClFN4O3 and a molecular weight of 555.01 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID42833444
Molecular FormulaC31H24ClFN4O3
Molecular Weight555.01 g/mol
Exact Mass554.15
IUPAC Name3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCc1cccc(Oc2cnn(-c3ccc(Cl)cc3)c(=O)c2Nc2cccc(C(=O)NCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C31H24ClFN4O3/c1-20-4-2-7-27(16-20)40-28-19-35-37(26-14-10-23(32)11-15-26)31(39)29(28)36-25-6-3-5-22(17-25)30(38)34-18-21-8-12-24(33)13-9-21/h2-17,19,36H,18H2,1H3,(H,34,38)
InChIKeyIJZWPBQBWGFFBQ-UHFFFAOYSA-N
XLogP6.80
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide with MolForge

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Related Compounds

3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
CID 46003507
3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835543
4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
CID 42836651
4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 46003492
3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 46006259
4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 42833437
4-[[2-(4-methoxyphenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-propylbenzamide
CID 46002193
3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 42830823
3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide
CID 42832620
N-cyclopropyl-3-[[5-(3,5-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzamide
CID 46146590
3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46002261
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 42830831

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (CID 42833444) is 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is Cc1cccc(Oc2cnn(-c3ccc(Cl)cc3)c(=O)c2Nc2cccc(C(=O)NCc3ccc(F)cc3)c2)c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is IJZWPBQBWGFFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN4O3/c1-20-4-2-7-27(16-20)40-28-19-35-37(26-14-10-23(32)11-15-26)31(39)29(28)36-25-6-3-5-22(17-25)30(38)34-18-21-8-12-24(33)13-9-21/h2-17,19,36H,18H2,1H3,(H,34,38).
What are the key properties of 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 555.01 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42833444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).