2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

C26H30FN4O2+ — CID 123752477

About 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 123752477) has the molecular formula C26H30FN4O2+ and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 123752477
• Molecular Formula: C26H30FN4O2+
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
• SMILES: CC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)CC4CC4)C(C)C3)N=C12
• InChI: InChI=1S/C26H30FN4O2/c1-16(2)21-13-23(19-6-8-20(27)9-7-19)31-15-22(28-25(21)31)26(33)29-10-11-30(17(3)14-29)24(32)12-18-4-5-18/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3/q+1
• InChIKey: ZBAXMTAJVSLGHA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 55.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (CID 123752477) is 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is CC(C)C1=CC(c2ccc(F)cc2)=[N+]2C=C(C(=O)N3CCN(C(=O)CC4CC4)C(C)C3)N=C12.

What is the InChIKey of 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is ZBAXMTAJVSLGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN4O2/c1-16(2)21-13-23(19-6-8-20(27)9-7-19)31-15-22(28-25(21)31)26(33)29-10-11-30(17(3)14-29)24(32)12-18-4-5-18/h6-9,13,15-18H,4-5,10-12,14H2,1-3H3/q+1.

What are the key properties of 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?

2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 449.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylpyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 123752477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).