[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate

C₂₆H₂₆F₃N₉O₄ — CID 157024795

About [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate

[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate (PubChem CID 157024795) has the molecular formula C₂₆H₂₆F₃N₉O₄ and a molecular weight of 585.55 g/mol. Its IUPAC name is [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate.

Molecular Properties

• Compound Name: [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate
• PubChem CID: 157024795
• Molecular Formula: C₂₆H₂₆F₃N₉O₄
• Molecular Weight: 585.55 g/mol
• Exact Mass: 585.21
• IUPAC Name: [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate
• SMILES: Cc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C(CN)OC=O)CC1
• InChI: InChI=1S/C26H26F3N9O4/c1-15-10-16(2-3-17(15)24(40)36-6-8-37(9-7-36)25(41)20(11-30)42-14-39)34-22-23-32-13-19(38(23)5-4-31-22)18-12-33-35-21(18)26(27,28)29/h2-5,10,12-14,20H,6-9,11,30H2,1H3,(H,31,34)(H,33,35)
• InChIKey: OCLHRFHEMQQJGK-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 163.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?

The IUPAC name of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate (CID 157024795) is [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate.

What is the SMILES notation for [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?

The canonical SMILES for [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate is Cc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C(CN)OC=O)CC1.

What is the InChIKey of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?

The InChIKey is OCLHRFHEMQQJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N9O4/c1-15-10-16(2-3-17(15)24(40)36-6-8-37(9-7-36)25(41)20(11-30)42-14-39)34-22-23-32-13-19(38(23)5-4-31-22)18-12-33-35-21(18)26(27,28)29/h2-5,10,12-14,20H,6-9,11,30H2,1H3,(H,31,34)(H,33,35).

What are the key properties of [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate?

[3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate has a molecular weight of 585.55 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl] formate is sourced from PubChem (CID 157024795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157024795 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.