4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide

C32H27FN4O3 — CID 46003492

IUPAC4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCc1cccc(Oc2cnn(-c3ccccc3)c(=O)c2Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C32H27FN4O3/c1-21-7-6-10-28(22(21)2)40-29-20-35-37(27-8-4-3-5-9-27)32(39)30(29)36-26-17-13-24(14-18-26)31(38)34-19-23-11-15-25(33)16-12-23/h3-18,20,36H,19H2,1-2H3,(H,34,38)
InChIKeySHFAYDZPKAJIQH-UHFFFAOYSA-N
MW534.59 g/mol
LogP6.45
Rot. Bonds8

About 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide

4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 46003492) has the molecular formula C32H27FN4O3 and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID46003492
Molecular FormulaC32H27FN4O3
Molecular Weight534.59 g/mol
Exact Mass534.21
IUPAC Name4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCc1cccc(Oc2cnn(-c3ccccc3)c(=O)c2Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C32H27FN4O3/c1-21-7-6-10-28(22(21)2)40-29-20-35-37(27-8-4-3-5-9-27)32(39)30(29)36-26-17-13-24(14-18-26)31(38)34-19-23-11-15-25(33)16-12-23/h3-18,20,36H,19H2,1-2H3,(H,34,38)
InChIKeySHFAYDZPKAJIQH-UHFFFAOYSA-N
XLogP6.45
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
CID 42836651
N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42836858
4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 46006577
4-[[5-(2,3-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46148880
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444
N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
CID 42836845
5-(2,3-dimethylphenoxy)-4-[4-(4-ethylpiperazine-1-carbonyl)anilino]-2-(4-methoxyphenyl)pyridazin-3-one
CID 46006285
4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 42833437
ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
CID 42836857
4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42834297
4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93158758

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide (CID 46003492) is 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is Cc1cccc(Oc2cnn(-c3ccccc3)c(=O)c2Nc2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is SHFAYDZPKAJIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O3/c1-21-7-6-10-28(22(21)2)40-29-20-35-37(27-8-4-3-5-9-27)32(39)30(29)36-26-17-13-24(14-18-26)31(38)34-19-23-11-15-25(33)16-12-23/h3-18,20,36H,19H2,1-2H3,(H,34,38).
What are the key properties of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide?
4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 534.59 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 46003492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).