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

C27H33F3N8O3 — CID 157025713

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

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 157025713) has the molecular formula C27H33F3N8O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 157025713
• Molecular Formula: C27H33F3N8O3
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(C)CO)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCCN
• InChI: InChI=1S/C27H33F3N8O3/c1-3-18-12-19(4-5-20(18)26(40)33-8-11-41-10-6-31)35-24-25-34-13-22(38(25)9-7-32-24)21-15-37(14-17(2)16-39)36-23(21)27(28,29)30/h4-5,7,9,12-13,15,17,39H,3,6,8,10-11,14,16,31H2,1-2H3,(H,32,35)(H,33,40)
• InChIKey: UJEQNSRITDYIIZ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 144.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 157025713) is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

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

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

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

The InChIKey is UJEQNSRITDYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O3/c1-3-18-12-19(4-5-20(18)26(40)33-8-11-41-10-6-31)35-24-25-34-13-22(38(25)9-7-32-24)21-15-37(14-17(2)16-39)36-23(21)27(28,29)30/h4-5,7,9,12-13,15,17,39H,3,6,8,10-11,14,16,31H2,1-2H3,(H,32,35)(H,33,40).

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

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 574.61 g/mol, XLogP of 3.25, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 157025713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).