N-[2-[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]ethyl]-N-methylcarbamate

C30H31F2N8O5- — CID 159275818

About N-[2-[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]ethyl]-N-methylcarbamate

N-[2-[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]ethyl]-N-methylcarbamate (PubChem CID 159275818) has the molecular formula C30H31F2N8O5- and a molecular weight of 621.63 g/mol. Its IUPAC name is N-[2-[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]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: N-[2-[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]ethyl]-N-methylcarbamate
• PubChem CID: 159275818
• Molecular Formula: C30H31F2N8O5-
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.24
• IUPAC Name: N-[2-[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]ethyl]-N-methylcarbamate
• SMILES: CN(CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)ccc3c(=O)n2C)c1)C(=O)[O-]
• InChI: InChI=1S/C30H32F2N8O5/c1-36(30(43)44)8-7-18-3-6-25(45-27(31)32)20(11-18)16-40-24-12-19(4-5-23(24)26(41)37(40)2)21-13-33-28(34-14-21)38-9-10-39-22(17-38)15-35-29(39)42/h3-6,11-14,22,27H,7-10,15-17H2,1-2H3,(H,35,42)(H,43,44)/p-1/t22-/m1/s1
• InChIKey: KYHIBCVVCOFCAB-JOCHJYFZSA-M
• XLogP: 1.48
• TPSA: 140.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[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]ethyl]-N-methylcarbamate?

The IUPAC name of N-[2-[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]ethyl]-N-methylcarbamate (CID 159275818) is N-[2-[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]ethyl]-N-methylcarbamate.

What is the SMILES notation for N-[2-[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]ethyl]-N-methylcarbamate?

The canonical SMILES for N-[2-[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]ethyl]-N-methylcarbamate is CN(CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N5CCN6C(=O)NC[C@@H]6C5)nc4)ccc3c(=O)n2C)c1)C(=O)[O-].

What is the InChIKey of N-[2-[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]ethyl]-N-methylcarbamate?

The InChIKey is KYHIBCVVCOFCAB-JOCHJYFZSA-M. The full InChI is InChI=1S/C30H32F2N8O5/c1-36(30(43)44)8-7-18-3-6-25(45-27(31)32)20(11-18)16-40-24-12-19(4-5-23(24)26(41)37(40)2)21-13-33-28(34-14-21)38-9-10-39-22(17-38)15-35-29(39)42/h3-6,11-14,22,27H,7-10,15-17H2,1-2H3,(H,35,42)(H,43,44)/p-1/t22-/m1/s1.

What are the key properties of N-[2-[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]ethyl]-N-methylcarbamate?

N-[2-[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]ethyl]-N-methylcarbamate has a molecular weight of 621.63 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[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]ethyl]-N-methylcarbamate is sourced from PubChem (CID 159275818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).