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

C26H29F3N8O3 — CID 168822805

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

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 168822805) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(oxetan-3-yl)-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-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 168822805
• Molecular Formula: C26H29F3N8O3
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(C5COC5)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCCN
• InChI: InChI=1S/C26H29F3N8O3/c1-2-16-11-17(3-4-19(16)25(38)32-7-10-39-9-5-30)34-23-24-33-12-21(36(24)8-6-31-23)20-13-37(18-14-40-15-18)35-22(20)26(27,28)29/h3-4,6,8,11-13,18H,2,5,7,9-10,14-15,30H2,1H3,(H,31,34)(H,32,38)
• InChIKey: RTKDQBBSDPKFKO-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 133.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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-(oxetan-3-yl)-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-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 168822805) is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(oxetan-3-yl)-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-(oxetan-3-yl)-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-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is CCc1cc(Nc2nccn3c(-c4cn(C5COC5)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCCN.

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

The InChIKey is RTKDQBBSDPKFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c1-2-16-11-17(3-4-19(16)25(38)32-7-10-39-9-5-30)34-23-24-33-12-21(36(24)8-6-31-23)20-13-37(18-14-40-15-18)35-22(20)26(27,28)29/h3-4,6,8,11-13,18H,2,5,7,9-10,14-15,30H2,1H3,(H,31,34)(H,32,38).

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

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[1-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 558.57 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 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-(oxetan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 168822805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).