N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C24H27F3N8O2 — CID 168822827

About N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 168822827) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 168822827
• Molecular Formula: C24H27F3N8O2
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4c(C(F)(F)F)n[nH]c4C)cnc23)ccc1C(=O)NCCOCCN
• InChI: InChI=1S/C24H27F3N8O2/c1-3-15-12-16(4-5-17(15)23(36)30-8-11-37-10-6-28)32-21-22-31-13-18(35(22)9-7-29-21)19-14(2)33-34-20(19)24(25,26)27/h4-5,7,9,12-13H,3,6,8,10-11,28H2,1-2H3,(H,29,32)(H,30,36)(H,33,34)
• InChIKey: ZLYPAPWSQIDGIQ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 135.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
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 N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 168822827) is N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-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-[5-methyl-3-(trifluoromethyl)-1H-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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is CCc1cc(Nc2nccn3c(-c4c(C(F)(F)F)n[nH]c4C)cnc23)ccc1C(=O)NCCOCCN.

What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The InChIKey is ZLYPAPWSQIDGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-3-15-12-16(4-5-17(15)23(36)30-8-11-37-10-6-28)32-21-22-31-13-18(35(22)9-7-29-21)19-14(2)33-34-20(19)24(25,26)27/h4-5,7,9,12-13H,3,6,8,10-11,28H2,1-2H3,(H,29,32)(H,30,36)(H,33,34).

What are the key properties of N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 516.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-2-ethyl-4-[[3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 168822827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).