1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one

C31H38F3N5O2 — CID 168822274

About 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one

1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one (PubChem CID 168822274) has the molecular formula C31H38F3N5O2 and a molecular weight of 569.67 g/mol. Its IUPAC name is 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one
• PubChem CID: 168822274
• Molecular Formula: C31H38F3N5O2
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.30
• IUPAC Name: 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one
• SMILES: CCCOCCCC(=O)c1ccc(Cc2nccn3c(-c4cn(CC(C)(C)C)nc4C(F)(F)F)cnc23)cc1CC
• InChI: InChI=1S/C31H38F3N5O2/c1-6-14-41-15-8-9-27(40)23-11-10-21(16-22(23)7-2)17-25-29-36-18-26(39(29)13-12-35-25)24-19-38(20-30(3,4)5)37-28(24)31(32,33)34/h10-13,16,18-19H,6-9,14-15,17,20H2,1-5H3
• InChIKey: ZNQJXNILSJGCRL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
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 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one?

The IUPAC name of 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one (CID 168822274) is 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one.

What is the SMILES notation for 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one?

The canonical SMILES for 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one is CCCOCCCC(=O)c1ccc(Cc2nccn3c(-c4cn(CC(C)(C)C)nc4C(F)(F)F)cnc23)cc1CC.

What is the InChIKey of 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one?

The InChIKey is ZNQJXNILSJGCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O2/c1-6-14-41-15-8-9-27(40)23-11-10-21(16-22(23)7-2)17-25-29-36-18-26(39(29)13-12-35-25)24-19-38(20-30(3,4)5)37-28(24)31(32,33)34/h10-13,16,18-19H,6-9,14-15,17,20H2,1-5H3.

What are the key properties of 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one?

1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one has a molecular weight of 569.67 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]-2-ethylphenyl]-4-propoxybutan-1-one is sourced from PubChem (CID 168822274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).