1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone

C29H27F3N6O2 — CID 58382687

About 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone

1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone (PubChem CID 58382687) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone
• PubChem CID: 58382687
• Molecular Formula: C29H27F3N6O2
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone
• SMILES: Cc1ccc(CC(=O)C2CCC(c3nc(-c4cc5cccc(OC(F)(F)F)c5[nH]4)c4c(N)nccn34)CC2)cn1
• InChI: InChI=1S/C29H27F3N6O2/c1-16-5-6-17(15-35-16)13-22(39)18-7-9-19(10-8-18)28-37-25(26-27(33)34-11-12-38(26)28)21-14-20-3-2-4-23(24(20)36-21)40-29(30,31)32/h2-6,11-12,14-15,18-19,36H,7-10,13H2,1H3,(H2,33,34)
• InChIKey: QRSOSEFGBHHDDQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone?

The IUPAC name of 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone (CID 58382687) is 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone.

What is the SMILES notation for 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone?

The canonical SMILES for 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(CC(=O)C2CCC(c3nc(-c4cc5cccc(OC(F)(F)F)c5[nH]4)c4c(N)nccn34)CC2)cn1.

What is the InChIKey of 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone?

The InChIKey is QRSOSEFGBHHDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-16-5-6-17(15-35-16)13-22(39)18-7-9-19(10-8-18)28-37-25(26-27(33)34-11-12-38(26)28)21-14-20-3-2-4-23(24(20)36-21)40-29(30,31)32/h2-6,11-12,14-15,18-19,36H,7-10,13H2,1H3,(H2,33,34).

What are the key properties of 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone?

1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 548.57 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-amino-1-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 58382687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).