3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one

C31H33F3N6O2 — CID 168822790

About 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one

3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one (PubChem CID 168822790) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one
• PubChem CID: 168822790
• Molecular Formula: C31H33F3N6O2
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)CCC2CCC2)CC1
• InChI: InChI=1S/C31H33F3N6O2/c1-20-17-22(5-7-23(20)30(42)39-15-13-38(14-16-39)27(41)8-6-21-3-2-4-21)18-25-29-37-19-26(40(29)12-11-35-25)24-9-10-36-28(24)31(32,33)34/h5,7,9,11-12,17,19,21H,2-4,6,8,10,13-16,18H2,1H3
• InChIKey: IZNTXUVCTDZZTM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 83.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one (CID 168822790) is 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one is Cc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)CCC2CCC2)CC1.

What is the InChIKey of 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one?

The InChIKey is IZNTXUVCTDZZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-20-17-22(5-7-23(20)30(42)39-15-13-38(14-16-39)27(41)8-6-21-3-2-4-21)18-25-29-37-19-26(40(29)12-11-35-25)24-9-10-36-28(24)31(32,33)34/h5,7,9,11-12,17,19,21H,2-4,6,8,10,13-16,18H2,1H3.

What are the key properties of 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one?

3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one has a molecular weight of 578.64 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 168822790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).