(8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C28H29F2N7O4 — CID 122620500

IUPAC(8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCOCc1cccc(OC(F)F)c1Cn1c2cc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C28H29F2N7O4/c1-34-25(38)21-7-6-17(19-11-31-27(32-12-19)35-8-9-36-20(14-35)13-33-28(36)39)10-23(21)37(34)15-22-18(16-40-2)4-3-5-24(22)41-26(29)30/h3-7,10-12,20,26H,8-9,13-16H2,1-2H3,(H,33,39)/t20-/m1/s1
InChIKeyMNBMTMPHNFCIBX-HXUWFJFHSA-N
MW565.58 g/mol
LogP2.81
Rot. Bonds8

About (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 122620500) has the molecular formula C28H29F2N7O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID122620500
Molecular FormulaC28H29F2N7O4
Molecular Weight565.58 g/mol
Exact Mass565.22
IUPAC Name(8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCOCc1cccc(OC(F)F)c1Cn1c2cc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C28H29F2N7O4/c1-34-25(38)21-7-6-17(19-11-31-27(32-12-19)35-8-9-36-20(14-35)13-33-28(36)39)10-23(21)37(34)15-22-18(16-40-2)4-3-5-24(22)41-26(29)30/h3-7,10-12,20,26H,8-9,13-16H2,1-2H3,(H,33,39)/t20-/m1/s1
InChIKeyMNBMTMPHNFCIBX-HXUWFJFHSA-N
XLogP2.81
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 122620500) is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is COCc1cccc(OC(F)F)c1Cn1c2cc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)ccc2c(=O)n1C.
What is the InChIKey of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is MNBMTMPHNFCIBX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F2N7O4/c1-34-25(38)21-7-6-17(19-11-31-27(32-12-19)35-8-9-36-20(14-35)13-33-28(36)39)10-23(21)37(34)15-22-18(16-40-2)4-3-5-24(22)41-26(29)30/h3-7,10-12,20,26H,8-9,13-16H2,1-2H3,(H,33,39)/t20-/m1/s1.
What are the key properties of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 565.58 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 122620500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).