[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C₃₅H₄₀F₂N₈O₇ — CID 122621341

About [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 122621341) has the molecular formula C₃₅H₄₀F₂N₈O₇ and a molecular weight of 722.75 g/mol. Its IUPAC name is [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 122621341
• Molecular Formula: C₃₅H₄₀F₂N₈O₇
• Molecular Weight: 722.75 g/mol
• Exact Mass: 722.30
• IUPAC Name: [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)ccc3c(=O)n2C)c1
• InChI: InChI=1S/C35H40F2N8O7/c1-20(41-34(49)52-35(2,3)4)30(47)50-19-21-6-9-28(51-31(36)37)23(12-21)17-45-27-13-22(7-8-26(27)29(46)42(45)5)24-14-38-32(39-15-24)43-10-11-44-25(18-43)16-40-33(44)48/h6-9,12-15,20,25,31H,10-11,16-19H2,1-5H3,(H,40,48)(H,41,49)/t20-,25+/m0/s1
• InChIKey: PEVSZIFXFZZELF-NBGIEHNGSA-N
• XLogP: 3.62
• TPSA: 162.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.75
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 122621341) is [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)ccc3c(=O)n2C)c1.

What is the InChIKey of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is PEVSZIFXFZZELF-NBGIEHNGSA-N. The full InChI is InChI=1S/C35H40F2N8O7/c1-20(41-34(49)52-35(2,3)4)30(47)50-19-21-6-9-28(51-31(36)37)23(12-21)17-45-27-13-22(7-8-26(27)29(46)42(45)5)24-14-38-32(39-15-24)43-10-11-44-25(18-43)16-40-33(44)48/h6-9,12-15,20,25,31H,10-11,16-19H2,1-5H3,(H,40,48)(H,41,49)/t20-,25+/m0/s1.

What are the key properties of [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 722.75 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 122621341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122621341 — identifiers, structure, computed properties (public domain)

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