3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide

C30H24ClN5O3 — CID 42830823

IUPAC3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1cccc(Nc2c(Oc3ccc(Cl)cc3)cnn(-c3ccccc3)c2=O)c1
InChIInChI=1S/C30H24ClN5O3/c31-22-12-14-26(15-13-22)39-27-20-34-36(25-10-2-1-3-11-25)30(38)28(27)35-24-9-6-7-21(19-24)29(37)33-18-16-23-8-4-5-17-32-23/h1-15,17,19-20,35H,16,18H2,(H,33,37)
InChIKeyPTRAKRSUVFJQKM-UHFFFAOYSA-N
MW538.01 g/mol
LogP5.79
Rot. Bonds9

About 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide

3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 42830823) has the molecular formula C30H24ClN5O3 and a molecular weight of 538.01 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID42830823
Molecular FormulaC30H24ClN5O3
Molecular Weight538.01 g/mol
Exact Mass537.16
IUPAC Name3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1cccc(Nc2c(Oc3ccc(Cl)cc3)cnn(-c3ccccc3)c2=O)c1
InChIInChI=1S/C30H24ClN5O3/c31-22-12-14-26(15-13-22)39-27-20-34-36(25-10-2-1-3-11-25)30(38)28(27)35-24-9-6-7-21(19-24)29(37)33-18-16-23-8-4-5-17-32-23/h1-15,17,19-20,35H,16,18H2,(H,33,37)
InChIKeyPTRAKRSUVFJQKM-UHFFFAOYSA-N
XLogP5.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.01
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[[5-(3-methoxyphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 46147931
3-[[5-(4-chloro-3-methylphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 46006259
3-[[2-(2-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835543
N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
CID 42833436
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 42830831
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 83283817
3-[[2-(4-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 46146882
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-cyclopropyl-3-[[5-(3,5-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzamide
CID 46146590

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide (CID 42830823) is 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide is O=C(NCCc1ccccn1)c1cccc(Nc2c(Oc3ccc(Cl)cc3)cnn(-c3ccccc3)c2=O)c1.
What is the InChIKey of 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is PTRAKRSUVFJQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O3/c31-22-12-14-26(15-13-22)39-27-20-34-36(25-10-2-1-3-11-25)30(38)28(27)35-24-9-6-7-21(19-24)29(37)33-18-16-23-8-4-5-17-32-23/h1-15,17,19-20,35H,16,18H2,(H,33,37).
What are the key properties of 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide?
3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 538.01 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 42830823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).