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

C26H26F2N8O4 — CID 122621096

IUPAC(8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2n1Cc1nc(CO)ccc1OC(F)F
InChIInChI=1S/C26H26F2N8O4/c1-33-23(38)19-4-2-15(8-21(19)36(33)13-20-22(40-24(27)28)5-3-17(14-37)32-20)16-9-29-25(30-10-16)34-6-7-35-18(12-34)11-31-26(35)39/h2-5,8-10,18,24,37H,6-7,11-14H2,1H3,(H,31,39)/t18-/m1/s1
InChIKeyXCLBTBKBUZLNMN-GOSISDBHSA-N
MW552.54 g/mol
LogP1.55
Rot. Bonds7

About (8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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 122621096) has the molecular formula C26H26F2N8O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is (8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID122621096
Molecular FormulaC26H26F2N8O4
Molecular Weight552.54 g/mol
Exact Mass552.20
IUPAC Name(8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2n1Cc1nc(CO)ccc1OC(F)F
InChIInChI=1S/C26H26F2N8O4/c1-33-23(38)19-4-2-15(8-21(19)36(33)13-20-22(40-24(27)28)5-3-17(14-37)32-20)16-9-29-25(30-10-16)34-6-7-35-18(12-34)11-31-26(35)39/h2-5,8-10,18,24,37H,6-7,11-14H2,1H3,(H,31,39)/t18-/m1/s1
InChIKeyXCLBTBKBUZLNMN-GOSISDBHSA-N
XLogP1.55
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 122621096) is (8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@@H]5C4)nc3)cc2n1Cc1nc(CO)ccc1OC(F)F.
What is the InChIKey of (8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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 XCLBTBKBUZLNMN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26F2N8O4/c1-33-23(38)19-4-2-15(8-21(19)36(33)13-20-22(40-24(27)28)5-3-17(14-37)32-20)16-9-29-25(30-10-16)34-6-7-35-18(12-34)11-31-26(35)39/h2-5,8-10,18,24,37H,6-7,11-14H2,1H3,(H,31,39)/t18-/m1/s1.
What are the key properties of (8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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 552.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[5-[1-[[3-(difluoromethoxy)-6-(hydroxymethyl)-2-pyridinyl]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 122621096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).