cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone

C33H34F3N7O2 — CID 168822500

About cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone

cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone (PubChem CID 168822500) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone
• PubChem CID: 168822500
• Molecular Formula: C33H34F3N7O2
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.27
• IUPAC Name: cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone
• SMILES: C#CCn1cc(-c2cnc3c(Cc4ccc(C(=O)N5CCN(C(=O)C6CCCCC6)CC5)c(C)c4)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C33H34F3N7O2/c1-3-12-42-21-26(29(39-42)33(34,35)36)28-20-38-30-27(37-11-13-43(28)30)19-23-9-10-25(22(2)18-23)32(45)41-16-14-40(15-17-41)31(44)24-7-5-4-6-8-24/h1,9-11,13,18,20-21,24H,4-8,12,14-17,19H2,2H3
• InChIKey: IOGXZOQJFUBLDE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 88.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone?

The IUPAC name of cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone (CID 168822500) is cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone?

The canonical SMILES for cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone is C#CCn1cc(-c2cnc3c(Cc4ccc(C(=O)N5CCN(C(=O)C6CCCCC6)CC5)c(C)c4)nccn23)c(C(F)(F)F)n1.

What is the InChIKey of cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone?

The InChIKey is IOGXZOQJFUBLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-3-12-42-21-26(29(39-42)33(34,35)36)28-20-38-30-27(37-11-13-43(28)30)19-23-9-10-25(22(2)18-23)32(45)41-16-14-40(15-17-41)31(44)24-7-5-4-6-8-24/h1,9-11,13,18,20-21,24H,4-8,12,14-17,19H2,2H3.

What are the key properties of cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone?

cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone has a molecular weight of 617.68 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[4-[2-methyl-4-[[3-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 168822500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).