benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H44F2N8O7 — CID 122622109

About benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 122622109) has the molecular formula C37H44F2N8O7 and a molecular weight of 750.80 g/mol. Its IUPAC name is benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 122622109
• Molecular Formula: C37H44F2N8O7
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.33
• IUPAC Name: benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NCC5C4)nc3)cc2n1CC(C)(COC(F)F)C(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H44F2N8O7/c1-36(2,3)54-35(51)43-29(31(49)52-20-23-9-7-6-8-10-23)37(4,22-53-32(38)39)21-47-28-15-24(11-12-27(28)30(48)44(47)5)25-16-40-33(41-17-25)45-13-14-46-26(19-45)18-42-34(46)50/h6-12,15-17,26,29,32H,13-14,18-22H2,1-5H3,(H,42,50)(H,43,51)
• InChIKey: XNZCTHPTOIPQDK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 162.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.80
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 122622109) is benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NCC5C4)nc3)cc2n1CC(C)(COC(F)F)C(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is XNZCTHPTOIPQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N8O7/c1-36(2,3)54-35(51)43-29(31(49)52-20-23-9-7-6-8-10-23)37(4,22-53-32(38)39)21-47-28-15-24(11-12-27(28)30(48)44(47)5)25-16-40-33(41-17-25)45-13-14-46-26(19-45)18-42-34(46)50/h6-12,15-17,26,29,32H,13-14,18-22H2,1-5H3,(H,42,50)(H,43,51).

What are the key properties of benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 750.80 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(difluoromethoxymethyl)-3-methyl-4-[2-methyl-3-oxo-6-[2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]indazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 122622109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).