1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one

C30H33F3N6O2 — CID 168822678

About 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one

1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one (PubChem CID 168822678) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one
• PubChem CID: 168822678
• Molecular Formula: C30H33F3N6O2
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.26
• IUPAC Name: 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCN(C(=O)c2ccc(Cc3nccn4c(C5=CCN=C5C(F)(F)F)cnc34)cc2C)CC1
• InChI: InChI=1S/C30H33F3N6O2/c1-3-4-5-6-26(40)37-13-15-38(16-14-37)29(41)22-8-7-21(17-20(22)2)18-24-28-36-19-25(39(28)12-11-34-24)23-9-10-35-27(23)30(31,32)33/h7-9,11-12,17,19H,3-6,10,13-16,18H2,1-2H3
• InChIKey: MEUOOQPTMIWIPR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 83.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
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 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one?

The IUPAC name of 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one (CID 168822678) is 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one.

What is the SMILES notation for 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one?

The canonical SMILES for 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(C(=O)c2ccc(Cc3nccn4c(C5=CCN=C5C(F)(F)F)cnc34)cc2C)CC1.

What is the InChIKey of 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one?

The InChIKey is MEUOOQPTMIWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-3-4-5-6-26(40)37-13-15-38(16-14-37)29(41)22-8-7-21(17-20(22)2)18-24-28-36-19-25(39(28)12-11-34-24)23-9-10-35-27(23)30(31,32)33/h7-9,11-12,17,19H,3-6,10,13-16,18H2,1-2H3.

What are the key properties of 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one?

1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one has a molecular weight of 566.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 168822678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).