[3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate

C₃₂H₃₈F₃N₉O₄ — CID 157024821

About [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate

[3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 157024821) has the molecular formula C₃₂H₃₈F₃N₉O₄ and a molecular weight of 669.71 g/mol. Its IUPAC name is [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate
• PubChem CID: 157024821
• Molecular Formula: C₃₂H₃₈F₃N₉O₄
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.30
• IUPAC Name: [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate
• SMILES: CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC(OC(=O)NC(C)(C)C)C1
• InChI: InChI=1S/C32H38F3N9O4/c1-5-18-13-20(41-26-27-39-17-24(44(27)12-11-36-26)23-16-40-43-25(23)32(33,34)35)7-8-22(18)29(46)38-10-6-9-37-28(45)19-14-21(15-19)48-30(47)42-31(2,3)4/h7-8,11-13,16-17,19,21H,5-6,9-10,14-15H2,1-4H3,(H,36,41)(H,37,45)(H,38,46)(H,40,43)(H,42,47)
• InChIKey: KFABFJITIUYNRU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 167.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
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 [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate?

The IUPAC name of [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate (CID 157024821) is [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate.

What is the SMILES notation for [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate?

The canonical SMILES for [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)C1CC(OC(=O)NC(C)(C)C)C1.

What is the InChIKey of [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate?

The InChIKey is KFABFJITIUYNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N9O4/c1-5-18-13-20(41-26-27-39-17-24(44(27)12-11-36-26)23-16-40-43-25(23)32(33,34)35)7-8-22(18)29(46)38-10-6-9-37-28(45)19-14-21(15-19)48-30(47)42-31(2,3)4/h7-8,11-13,16-17,19,21H,5-6,9-10,14-15H2,1-4H3,(H,36,41)(H,37,45)(H,38,46)(H,40,43)(H,42,47).

What are the key properties of [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate?

[3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 669.71 g/mol, XLogP of 4.98, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylcarbamoyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 157024821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157024821 — identifiers, structure, computed properties (public domain)

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