(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C27H26F2N6O4 — CID 122620939

IUPAC(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILES[2H]C([2H])([2H])n1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(C)ccc1OC(F)F
InChIInChI=1S/C27H26F2N6O4/c1-16-3-6-23(39-25(28)29)18(9-16)13-35-22-10-17(4-5-21(22)24(36)32(35)2)19-11-30-26(31-12-19)33-7-8-34-20(14-33)15-38-27(34)37/h3-6,9-12,20,25H,7-8,13-15H2,1-2H3/t20-/m1/s1/i2D3
InChIKeyNICOABGDUZZKOP-ROXQMJJKSA-N
MW539.56 g/mol
LogP3.40
Rot. Bonds7

About (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 122620939) has the molecular formula C27H26F2N6O4 and a molecular weight of 539.56 g/mol. Its IUPAC name is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID122620939
Molecular FormulaC27H26F2N6O4
Molecular Weight539.56 g/mol
Exact Mass539.22
IUPAC Name(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILES[2H]C([2H])([2H])n1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(C)ccc1OC(F)F
InChIInChI=1S/C27H26F2N6O4/c1-16-3-6-23(39-25(28)29)18(9-16)13-35-22-10-17(4-5-21(22)24(36)32(35)2)19-11-30-26(31-12-19)33-7-8-34-20(14-33)15-38-27(34)37/h3-6,9-12,20,25H,7-8,13-15H2,1-2H3/t20-/m1/s1/i2D3
InChIKeyNICOABGDUZZKOP-ROXQMJJKSA-N
XLogP3.40
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-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)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 122620939) is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is [2H]C([2H])([2H])n1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(C)ccc1OC(F)F.
What is the InChIKey of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is NICOABGDUZZKOP-ROXQMJJKSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-16-3-6-23(39-25(28)29)18(9-16)13-35-22-10-17(4-5-21(22)24(36)32(35)2)19-11-30-26(31-12-19)33-7-8-34-20(14-33)15-38-27(34)37/h3-6,9-12,20,25H,7-8,13-15H2,1-2H3/t20-/m1/s1/i2D3.
What are the key properties of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 539.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-3-oxo-2-(trideuteriomethyl)indazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 122620939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).