4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide

C31H39F3N6O2 — CID 168822873

About 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide

4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide (PubChem CID 168822873) has the molecular formula C31H39F3N6O2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide
• PubChem CID: 168822873
• Molecular Formula: C31H39F3N6O2
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.31
• IUPAC Name: 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide
• SMILES: CCCOCCNC(=O)c1ccc(Cc2nccn3c(-c4cn(CCC(C)(C)C)nc4C(F)(F)F)cnc23)cc1CC
• InChI: InChI=1S/C31H39F3N6O2/c1-6-15-42-16-12-36-29(41)23-9-8-21(17-22(23)7-2)18-25-28-37-19-26(40(28)14-11-35-25)24-20-39(13-10-30(3,4)5)38-27(24)31(32,33)34/h8-9,11,14,17,19-20H,6-7,10,12-13,15-16,18H2,1-5H3,(H,36,41)
• InChIKey: VARBURQWHZLTML-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide?

The IUPAC name of 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide (CID 168822873) is 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide.

What is the SMILES notation for 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide?

The canonical SMILES for 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide is CCCOCCNC(=O)c1ccc(Cc2nccn3c(-c4cn(CCC(C)(C)C)nc4C(F)(F)F)cnc23)cc1CC.

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

The InChIKey is VARBURQWHZLTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O2/c1-6-15-42-16-12-36-29(41)23-9-8-21(17-22(23)7-2)18-25-28-37-19-26(40(28)14-11-35-25)24-20-39(13-10-30(3,4)5)38-27(24)31(32,33)34/h8-9,11,14,17,19-20H,6-7,10,12-13,15-16,18H2,1-5H3,(H,36,41).

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

4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide has a molecular weight of 584.69 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(3,3-dimethylbutyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethyl-N-(2-propoxyethyl)benzamide is sourced from PubChem (CID 168822873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).