[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

IUPAC[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
SMILESC[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
InChIInChI=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
InChIKeyPEVSZIFXFZZELF-NBGIEHNGSA-N
MW722.75 g/mol
LogP3.62
Rot. Bonds10

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 CID122621341
Molecular FormulaC35H40F2N8O7
Molecular Weight722.75 g/mol
Exact Mass722.30
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
SMILESC[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
InChIInChI=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
InChIKeyPEVSZIFXFZZELF-NBGIEHNGSA-N
XLogP3.62
TPSA162.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.75
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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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).