4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide

C26H23F3N8O2 — CID 123582592

About 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide

4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide (PubChem CID 123582592) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide
• PubChem CID: 123582592
• Molecular Formula: C26H23F3N8O2
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.19
• IUPAC Name: 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide
• SMILES: Nc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4nccc(C(F)(F)F)n4)cc3)c12
• InChI: InChI=1S/C26H23F3N8O2/c27-26(28,29)18-9-10-32-25(33-18)35-24(39)15-3-1-14(2-4-15)20-21-22(30)31-11-12-36(21)23(34-20)16-5-6-17-7-8-19(38)37(17)13-16/h1-4,9-12,16-17H,5-8,13H2,(H2,30,31)(H,32,33,35,39)
• InChIKey: FFGPCWBZVXIFTH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 131.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide?

The IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide (CID 123582592) is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide.

What is the SMILES notation for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide?

The canonical SMILES for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide is Nc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4nccc(C(F)(F)F)n4)cc3)c12.

What is the InChIKey of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide?

The InChIKey is FFGPCWBZVXIFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c27-26(28,29)18-9-10-32-25(33-18)35-24(39)15-3-1-14(2-4-15)20-21-22(30)31-11-12-36(21)23(34-20)16-5-6-17-7-8-19(38)37(17)13-16/h1-4,9-12,16-17H,5-8,13H2,(H2,30,31)(H,32,33,35,39).

What are the key properties of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide?

4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide has a molecular weight of 536.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide is sourced from PubChem (CID 123582592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).