N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide

C28H25F3N4O5 — CID 57410700

About N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide

N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide (PubChem CID 57410700) has the molecular formula C28H25F3N4O5 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide
• PubChem CID: 57410700
• Molecular Formula: C28H25F3N4O5
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.18
• IUPAC Name: N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
• InChI: InChI=1S/C28H25F3N4O5/c1-15(2)17-4-6-19(7-5-17)25(37)23-24(18-8-11-21(12-9-18)40-28(29,30)31)35(27(39)26(23)38)22-13-10-20(33-34-22)14-32-16(3)36/h4-13,15,23-24H,14H2,1-3H3,(H,32,36)
• InChIKey: VJCWHLAZZZMZOF-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 118.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide?

The IUPAC name of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide (CID 57410700) is N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide.

What is the SMILES notation for N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide?

The canonical SMILES for N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide is CC(=O)NCc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.

What is the InChIKey of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide?

The InChIKey is VJCWHLAZZZMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O5/c1-15(2)17-4-6-19(7-5-17)25(37)23-24(18-8-11-21(12-9-18)40-28(29,30)31)35(27(39)26(23)38)22-13-10-20(33-34-22)14-32-16(3)36/h4-13,15,23-24H,14H2,1-3H3,(H,32,36).

What are the key properties of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide?

N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide has a molecular weight of 554.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]acetamide is sourced from PubChem (CID 57410700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).