2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C29H36F3N7O2 — CID 168822583

About 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 168822583) has the molecular formula C29H36F3N7O2 and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 168822583
• Molecular Formula: C29H36F3N7O2
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.29
• IUPAC Name: 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(C)C)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCC(C)C
• InChI: InChI=1S/C29H36F3N7O2/c1-6-20-13-21(7-8-22(20)28(40)34-10-12-41-17-19(4)5)36-26-27-35-14-24(39(27)11-9-33-26)23-16-38(15-18(2)3)37-25(23)29(30,31)32/h7-9,11,13-14,16,18-19H,6,10,12,15,17H2,1-5H3,(H,33,36)(H,34,40)
• InChIKey: RQEHITDGISOFMN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 168822583) is 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

What is the SMILES notation for 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The canonical SMILES for 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is CCc1cc(Nc2nccn3c(-c4cn(CC(C)C)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCC(C)C.

What is the InChIKey of 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The InChIKey is RQEHITDGISOFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O2/c1-6-20-13-21(7-8-22(20)28(40)34-10-12-41-17-19(4)5)36-26-27-35-14-24(39(27)11-9-33-26)23-16-38(15-18(2)3)37-25(23)29(30,31)32/h7-9,11,13-14,16,18-19H,6,10,12,15,17H2,1-5H3,(H,33,36)(H,34,40).

What are the key properties of 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 571.65 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[2-(2-methylpropoxy)ethyl]-4-[[3-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 168822583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).