[1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate

C27H25F5N8O3 — CID 157025634

About [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate

[1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate (PubChem CID 157025634) has the molecular formula C27H25F5N8O3 and a molecular weight of 604.54 g/mol. Its IUPAC name is [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate.

Molecular Properties

• Compound Name: [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate
• PubChem CID: 157025634
• Molecular Formula: C27H25F5N8O3
• Molecular Weight: 604.54 g/mol
• Exact Mass: 604.20
• IUPAC Name: [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)N1C(OC=O)CC12CNC2
• InChI: InChI=1S/C27H25F5N8O3/c1-2-15-7-16(3-4-17(15)25(42)40-21(43-14-41)8-26(40)12-33-13-26)36-23-24-35-9-19(39(24)6-5-34-23)18-10-38(11-20(28)29)37-22(18)27(30,31)32/h3-7,9-10,14,20-21,33H,2,8,11-13H2,1H3,(H,34,36)
• InChIKey: JTUNHTUAHVBBDT-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
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 [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate?

The IUPAC name of [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate (CID 157025634) is [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate.

What is the SMILES notation for [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate?

The canonical SMILES for [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate is CCc1cc(Nc2nccn3c(-c4cn(CC(F)F)nc4C(F)(F)F)cnc23)ccc1C(=O)N1C(OC=O)CC12CNC2.

What is the InChIKey of [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate?

The InChIKey is JTUNHTUAHVBBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N8O3/c1-2-15-7-16(3-4-17(15)25(42)40-21(43-14-41)8-26(40)12-33-13-26)36-23-24-35-9-19(39(24)6-5-34-23)18-10-38(11-20(28)29)37-22(18)27(30,31)32/h3-7,9-10,14,20-21,33H,2,8,11-13H2,1H3,(H,34,36).

What are the key properties of [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate?

[1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate has a molecular weight of 604.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]-1,6-diazaspiro[3.3]heptan-2-yl] formate is sourced from PubChem (CID 157025634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).