2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C24H28FN5O3 — CID 6620213

About 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 6620213) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• PubChem CID: 6620213
• Molecular Formula: C24H28FN5O3
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.22
• IUPAC Name: 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• SMILES: Cc1c2cnn(CC(=O)NCCCN3CCCC3=O)c(=O)c2c(C)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H28FN5O3/c1-16-20-13-27-30(15-21(31)26-10-4-12-28-11-3-5-22(28)32)24(33)23(20)17(2)29(16)14-18-6-8-19(25)9-7-18/h6-9,13H,3-5,10-12,14-15H2,1-2H3,(H,26,31)
• InChIKey: DJYIRULIZMBJSF-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 6620213) is 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is Cc1c2cnn(CC(=O)NCCCN3CCCC3=O)c(=O)c2c(C)n1Cc1ccc(F)cc1.

What is the InChIKey of 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The InChIKey is DJYIRULIZMBJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-16-20-13-27-30(15-21(31)26-10-4-12-28-11-3-5-22(28)32)24(33)23(20)17(2)29(16)14-18-6-8-19(25)9-7-18/h6-9,13H,3-5,10-12,14-15H2,1-2H3,(H,26,31).

What are the key properties of 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 6620213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).