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

C30H21F3N4O3 — CID 42836651

IUPAC4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(F)c1)c1ccc(Nc2c(Oc3ccc(F)cc3)cnn(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C30H21F3N4O3/c31-21-6-12-25(13-7-21)37-30(39)28(27(18-35-37)40-26-14-8-22(32)9-15-26)36-24-10-4-20(5-11-24)29(38)34-17-19-2-1-3-23(33)16-19/h1-16,18,36H,17H2,(H,34,38)
InChIKeyQUIBGHKZMOZHPK-UHFFFAOYSA-N
MW542.52 g/mol
LogP6.12
Rot. Bonds8

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

4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide (PubChem CID 42836651) has the molecular formula C30H21F3N4O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
PubChem CID42836651
Molecular FormulaC30H21F3N4O3
Molecular Weight542.52 g/mol
Exact Mass542.16
IUPAC Name4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1cccc(F)c1)c1ccc(Nc2c(Oc3ccc(F)cc3)cnn(-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C30H21F3N4O3/c31-21-6-12-25(13-7-21)37-30(39)28(27(18-35-37)40-26-14-8-22(32)9-15-26)36-24-10-4-20(5-11-24)29(38)34-17-19-2-1-3-23(33)16-19/h1-16,18,36H,17H2,(H,34,38)
InChIKeyQUIBGHKZMOZHPK-UHFFFAOYSA-N
XLogP6.12
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 46003492
4-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 42833437
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444
5-(4-fluorophenoxy)-2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazin-3-one
CID 46006326
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437
3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide
CID 46003507
4-[[5-(4-chlorophenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-ethylbenzamide
CID 42682100
N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42836858
4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46002819
4-[[2-(3-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42834297
4-[[5-(2,3-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46148880
4-(ethylamino)-N-[(3-fluorophenyl)methyl]benzamide
CID 62165092

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide (CID 42836651) is 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide is O=C(NCc1cccc(F)c1)c1ccc(Nc2c(Oc3ccc(F)cc3)cnn(-c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide?
The InChIKey is QUIBGHKZMOZHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O3/c31-21-6-12-25(13-7-21)37-30(39)28(27(18-35-37)40-26-14-8-22(32)9-15-26)36-24-10-4-20(5-11-24)29(38)34-17-19-2-1-3-23(33)16-19/h1-16,18,36H,17H2,(H,34,38).
What are the key properties of 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide?
4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide has a molecular weight of 542.52 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenoxy)-2-(4-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-[(3-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 42836651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).