2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide

C28H21Br2FN2O2 — CID 162668981

About 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide

2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide (PubChem CID 162668981) has the molecular formula C28H21Br2FN2O2 and a molecular weight of 596.29 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide
• PubChem CID: 162668981
• Molecular Formula: C28H21Br2FN2O2
• Molecular Weight: 596.29 g/mol
• Exact Mass: 594.00
• IUPAC Name: 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide
• SMILES: O=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C28H21BrFN2O2.BrH/c29-22-12-8-20(9-13-22)26-27(28(34)21-10-14-23(30)15-11-21)32-16-4-7-24(32)17-31(26)18-25(33)19-5-2-1-3-6-19;/h1-17,26-27H,18H2;1H/q+1;/p-1/t26-,27+;/m1./s1
• InChIKey: WGIYXRCZLPVBTL-OUPRKWGVSA-M
• XLogP: 2.89
• TPSA: 42.08 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.29
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_H(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?

The IUPAC name of 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide (CID 162668981) is 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide.

What is the SMILES notation for 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?

The canonical SMILES for 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide is O=C(C[N+]1=Cc2cccn2[C@H](C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Br)cc1)c1ccccc1.[Br-].

What is the InChIKey of 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?

The InChIKey is WGIYXRCZLPVBTL-OUPRKWGVSA-M. The full InChI is InChI=1S/C28H21BrFN2O2.BrH/c29-22-12-8-20(9-13-22)26-27(28(34)21-10-14-23(30)15-11-21)32-16-4-7-24(32)17-31(26)18-25(33)19-5-2-1-3-6-19;/h1-17,26-27H,18H2;1H/q+1;/p-1/t26-,27+;/m1./s1.

What are the key properties of 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide?

2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide has a molecular weight of 596.29 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-(4-bromophenyl)-4-(4-fluorobenzoyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium-2-yl]-1-phenylethanone bromide is sourced from PubChem (CID 162668981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).