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

C28H28FN5O3 — CID 42836845

IUPACN-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
SMILESCc1ccc(Oc2cnn(-c3ccc(F)cc3)c(=O)c2Nc2ccc(C(=O)NCCN(C)C)cc2)cc1
InChIInChI=1S/C28H28FN5O3/c1-19-4-14-24(15-5-19)37-25-18-31-34(23-12-8-21(29)9-13-23)28(36)26(25)32-22-10-6-20(7-11-22)27(35)30-16-17-33(2)3/h4-15,18,32H,16-17H2,1-3H3,(H,30,35)
InChIKeyXARNXUJQTPXQGS-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.51
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide (PubChem CID 42836845) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
PubChem CID42836845
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
SMILESCc1ccc(Oc2cnn(-c3ccc(F)cc3)c(=O)c2Nc2ccc(C(=O)NCCN(C)C)cc2)cc1
InChIInChI=1S/C28H28FN5O3/c1-19-4-14-24(15-5-19)37-25-18-31-34(23-12-8-21(29)9-13-23)28(36)26(25)32-22-10-6-20(7-11-22)27(35)30-16-17-33(2)3/h4-15,18,32H,16-17H2,1-3H3,(H,30,35)
InChIKeyXARNXUJQTPXQGS-UHFFFAOYSA-N
XLogP4.51
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437
4-[[2-(4-methoxyphenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-propylbenzamide
CID 46002193
4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 46006577
4-[[5-(4-chlorophenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-ethylbenzamide
CID 42682100
5-(4-fluorophenoxy)-2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazin-3-one
CID 46006326
N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42836858
4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 46003492
4-[[5-(3-methoxyphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 46147931
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444
4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93158758
4-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(4-fluorophenoxy)-2-methylpyridazin-3-one
CID 42832694

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide (CID 42836845) is N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide is Cc1ccc(Oc2cnn(-c3ccc(F)cc3)c(=O)c2Nc2ccc(C(=O)NCCN(C)C)cc2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
The InChIKey is XARNXUJQTPXQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-19-4-14-24(15-5-19)37-25-18-31-34(23-12-8-21(29)9-13-23)28(36)26(25)32-22-10-6-20(7-11-22)27(35)30-16-17-33(2)3/h4-15,18,32H,16-17H2,1-3H3,(H,30,35).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide has a molecular weight of 501.56 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[2-(4-fluorophenyl)-5-(4-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 42836845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).