(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide

C22H21ClN4O3 — CID 95054473

IUPAC(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1)n1nc(-c2ccc(Cl)cc2)cc(NC(C)=O)c1=O
InChIInChI=1S/C22H21ClN4O3/c1-3-20(21(29)25-17-7-5-4-6-8-17)27-22(30)19(24-14(2)28)13-18(26-27)15-9-11-16(23)12-10-15/h4-13,20H,3H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyPVDRJGOMGOLASE-FQEVSTJZSA-N
MW424.89 g/mol
LogP4.11
Rot. Bonds6

About (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide

(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide (PubChem CID 95054473) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
PubChem CID95054473
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
SMILESCC[C@@H](C(=O)Nc1ccccc1)n1nc(-c2ccc(Cl)cc2)cc(NC(C)=O)c1=O
InChIInChI=1S/C22H21ClN4O3/c1-3-20(21(29)25-17-7-5-4-6-8-17)27-22(30)19(24-14(2)28)13-18(26-27)15-9-11-16(23)12-10-15/h4-13,20H,3H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyPVDRJGOMGOLASE-FQEVSTJZSA-N
XLogP4.11
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
The IUPAC name of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide (CID 95054473) is (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
The canonical SMILES for (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide is CC[C@@H](C(=O)Nc1ccccc1)n1nc(-c2ccc(Cl)cc2)cc(NC(C)=O)c1=O.
What is the InChIKey of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
The InChIKey is PVDRJGOMGOLASE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-3-20(21(29)25-17-7-5-4-6-8-17)27-22(30)19(24-14(2)28)13-18(26-27)15-9-11-16(23)12-10-15/h4-13,20H,3H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide?
(2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide has a molecular weight of 424.89 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-acetamido-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide is sourced from PubChem (CID 95054473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).