(8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C45H39F3N8O3 — CID 134363044

About (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 134363044) has the molecular formula C45H39F3N8O3 and a molecular weight of 796.85 g/mol. Its IUPAC name is (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

• Compound Name: (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
• PubChem CID: 134363044
• Molecular Formula: C45H39F3N8O3
• Molecular Weight: 796.85 g/mol
• Exact Mass: 796.31
• IUPAC Name: (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
• SMILES: Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2n1Cc1nc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F
• InChI: InChI=1S/C45H39F3N8O3/c1-53-41(57)37-19-17-30(31-24-49-42(50-25-31)54-21-22-55-36(27-54)26-51-43(55)58)23-40(37)56(53)28-39-38(45(46,47)48)20-18-35(52-39)29-59-44(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,23-25,36H,21-22,26-29H2,1H3,(H,51,58)/t36-/m1/s1
• InChIKey: LOPUJRXATCQVJJ-PSXMRANNSA-N
• XLogP: 6.98
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.85
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

The IUPAC name of (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 134363044) is (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

What is the SMILES notation for (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

The canonical SMILES for (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2n1Cc1nc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F.

What is the InChIKey of (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

The InChIKey is LOPUJRXATCQVJJ-PSXMRANNSA-N. The full InChI is InChI=1S/C45H39F3N8O3/c1-53-41(57)37-19-17-30(31-24-49-42(50-25-31)54-21-22-55-36(27-54)26-51-43(55)58)23-40(37)56(53)28-39-38(45(46,47)48)20-18-35(52-39)29-59-44(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,23-25,36H,21-22,26-29H2,1H3,(H,51,58)/t36-/m1/s1.

What are the key properties of (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

(8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 796.85 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 134363044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).