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

C₂₇H₃₁F₃N₈O₃ — CID 157025646

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

2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 157025646) has the molecular formula C₂₇H₃₁F₃N₈O₃ and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 157025646
• Molecular Formula: C₂₇H₃₁F₃N₈O₃
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCOCCN1CCOCC1
• InChI: InChI=1S/C27H31F3N8O3/c1-2-18-15-19(3-4-20(18)26(39)32-6-11-40-12-8-37-9-13-41-14-10-37)35-24-25-33-17-22(38(25)7-5-31-24)21-16-34-36-23(21)27(28,29)30/h3-5,7,15-17H,2,6,8-14H2,1H3,(H,31,35)(H,32,39)(H,34,36)
• InChIKey: YCMXGOQWZVVTFH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 121.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 157025646) is 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

What is the SMILES notation for 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The canonical SMILES for 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCOCCN1CCOCC1.

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

The InChIKey is YCMXGOQWZVVTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O3/c1-2-18-15-19(3-4-20(18)26(39)32-6-11-40-12-8-37-9-13-41-14-10-37)35-24-25-33-17-22(38(25)7-5-31-24)21-16-34-36-23(21)27(28,29)30/h3-5,7,15-17H,2,6,8-14H2,1H3,(H,31,35)(H,32,39)(H,34,36).

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

2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 572.59 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[2-(2-morpholin-4-ylethoxy)ethyl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 157025646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157025646 — identifiers, structure, computed properties (public domain)

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