(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C27H26F2N6O5 — CID 122621039

IUPAC(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(CO)ccc1OC(F)F
InChIInChI=1S/C27H26F2N6O5/c1-32-24(37)21-4-3-17(9-22(21)35(32)12-18-8-16(14-36)2-5-23(18)40-25(28)29)19-10-30-26(31-11-19)33-6-7-34-20(13-33)15-39-27(34)38/h2-5,8-11,20,25,36H,6-7,12-15H2,1H3/t20-/m1/s1
InChIKeyLYCKLUVNPOZPJQ-HXUWFJFHSA-N
MW552.54 g/mol
LogP2.58
Rot. Bonds7

About (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 122621039) has the molecular formula C27H26F2N6O5 and a molecular weight of 552.54 g/mol. Its IUPAC name is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID122621039
Molecular FormulaC27H26F2N6O5
Molecular Weight552.54 g/mol
Exact Mass552.19
IUPAC Name(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(CO)ccc1OC(F)F
InChIInChI=1S/C27H26F2N6O5/c1-32-24(37)21-4-3-17(9-22(21)35(32)12-18-8-16(14-36)2-5-23(18)40-25(28)29)19-10-30-26(31-11-19)33-6-7-34-20(13-33)15-39-27(34)38/h2-5,8-11,20,25,36H,6-7,12-15H2,1H3/t20-/m1/s1
InChIKeyLYCKLUVNPOZPJQ-HXUWFJFHSA-N
XLogP2.58
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 122621039) is (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)cc2n1Cc1cc(CO)ccc1OC(F)F.
What is the InChIKey of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is LYCKLUVNPOZPJQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26F2N6O5/c1-32-24(37)21-4-3-17(9-22(21)35(32)12-18-8-16(14-36)2-5-23(18)40-25(28)29)19-10-30-26(31-11-19)33-6-7-34-20(13-33)15-39-27(34)38/h2-5,8-11,20,25,36H,6-7,12-15H2,1H3/t20-/m1/s1.
What are the key properties of (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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 552.54 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-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 122621039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).