7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C45H39F3N8O3 — CID 134363046

IUPAC7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NCC5C4)nc3)cc2n1Cc1nc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C45H39F3N8O3/c1-53-41(57)37-19-17-30(31-24-49-42(50-25-31)54-21-22-55-36(27-54)26-51-43(55)58)23-40(37)56(53)28-39-38(45(46,47)48)20-18-35(52-39)29-59-44(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,23-25,36H,21-22,26-29H2,1H3,(H,51,58)
InChIKeyLOPUJRXATCQVJJ-UHFFFAOYSA-N
MW796.85 g/mol
LogP6.98
Rot. Bonds10

About 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 134363046) has the molecular formula C45H39F3N8O3 and a molecular weight of 796.85 g/mol. Its IUPAC name is 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID134363046
Molecular FormulaC45H39F3N8O3
Molecular Weight796.85 g/mol
Exact Mass796.31
IUPAC Name7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NCC5C4)nc3)cc2n1Cc1nc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C45H39F3N8O3/c1-53-41(57)37-19-17-30(31-24-49-42(50-25-31)54-21-22-55-36(27-54)26-51-43(55)58)23-40(37)56(53)28-39-38(45(46,47)48)20-18-35(52-39)29-59-44(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,23-25,36H,21-22,26-29H2,1H3,(H,51,58)
InChIKeyLOPUJRXATCQVJJ-UHFFFAOYSA-N
XLogP6.98
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.85
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-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 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 134363046) is 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-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)NCC5C4)nc3)cc2n1Cc1nc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is LOPUJRXATCQVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F3N8O3/c1-53-41(57)37-19-17-30(31-24-49-42(50-25-31)54-21-22-55-36(27-54)26-51-43(55)58)23-40(37)56(53)28-39-38(45(46,47)48)20-18-35(52-39)29-59-44(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-20,23-25,36H,21-22,26-29H2,1H3,(H,51,58).
What are the key properties of 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 796.85 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 134363046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).