6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C28H28F3N7O2 — CID 123386232

About 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 123386232) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

• Compound Name: 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• PubChem CID: 123386232
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
• SMILES: CC1CC(=O)N2CC(c3nc(-c4ccc(C(O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CCC12
• InChI: InChI=1S/C28H28F3N7O2/c1-15-12-22(39)38-14-18(6-7-20(15)38)26-36-23(24-25(32)34-10-11-37(24)26)16-2-4-17(5-3-16)27(40)35-21-13-19(8-9-33-21)28(29,30)31/h2-5,8-11,13,15,18,20,27,40H,6-7,12,14H2,1H3,(H2,32,34)(H,33,35)
• InChIKey: KENUOPCZTFEFAW-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 121.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The IUPAC name of 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 123386232) is 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

What is the SMILES notation for 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The canonical SMILES for 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC1CC(=O)N2CC(c3nc(-c4ccc(C(O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CCC12.

What is the InChIKey of 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

The InChIKey is KENUOPCZTFEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-15-12-22(39)38-14-18(6-7-20(15)38)26-36-23(24-25(32)34-10-11-37(24)26)16-2-4-17(5-3-16)27(40)35-21-13-19(8-9-33-21)28(29,30)31/h2-5,8-11,13,15,18,20,27,40H,6-7,12,14H2,1H3,(H2,32,34)(H,33,35).

What are the key properties of 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?

6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 551.57 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-amino-1-[4-[hydroxy-[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 123386232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).