2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone

C32H35F3N6O2 — CID 168822863

About 2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone

2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 168822863) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 168822863
• Molecular Formula: C32H35F3N6O2
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone
• SMILES: Cc1cc(Cc2nccn3c(C4=CCN=C4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C[C@H]2CCC[C@@H]2C)CC1
• InChI: InChI=1S/C32H35F3N6O2/c1-20-4-3-5-23(20)18-28(42)39-12-14-40(15-13-39)31(43)24-7-6-22(16-21(24)2)17-26-30-38-19-27(41(30)11-10-36-26)25-8-9-37-29(25)32(33,34)35/h6-8,10-11,16,19-20,23H,3-5,9,12-15,17-18H2,1-2H3/t20-,23+/m0/s1
• InChIKey: PUICXKBIGPICMI-NZQKXSOJSA-N
• XLogP: 5.14
• TPSA: 83.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone (CID 168822863) is 2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone.

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

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

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

The InChIKey is PUICXKBIGPICMI-NZQKXSOJSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-20-4-3-5-23(20)18-28(42)39-12-14-40(15-13-39)31(43)24-7-6-22(16-21(24)2)17-26-30-38-19-27(41(30)11-10-36-26)25-8-9-37-29(25)32(33,34)35/h6-8,10-11,16,19-20,23H,3-5,9,12-15,17-18H2,1-2H3/t20-,23+/m0/s1.

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

2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 592.67 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-2-methylcyclopentyl]-1-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-2H-pyrrol-4-yl]imidazo[1,2-a]pyrazin-8-yl]methyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 168822863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).