4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C25H22F4N6O2 — CID 56832572

IUPAC4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCNCc1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIInChI=1S/C25H22F4N6O2/c1-30-12-20-21-13-34(8-9-35(21)24(31-20)25(27,28)29)23(37)17-10-14(6-7-18(17)26)11-19-15-4-2-3-5-16(15)22(36)33-32-19/h2-7,10,30H,8-9,11-13H2,1H3,(H,33,36)
InChIKeyQIEUOEGGPNFAIH-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.24
Rot. Bonds5

About 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56832572) has the molecular formula C25H22F4N6O2 and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID56832572
Molecular FormulaC25H22F4N6O2
Molecular Weight514.48 g/mol
Exact Mass514.17
IUPAC Name4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCNCc1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
InChIInChI=1S/C25H22F4N6O2/c1-30-12-20-21-13-34(8-9-35(21)24(31-20)25(27,28)29)23(37)17-10-14(6-7-18(17)26)11-19-15-4-2-3-5-16(15)22(36)33-32-19/h2-7,10,30H,8-9,11-13H2,1H3,(H,33,36)
InChIKeyQIEUOEGGPNFAIH-UHFFFAOYSA-N
XLogP3.24
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 56832572) is 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CNCc1nc(C(F)(F)F)n2c1CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2.
What is the InChIKey of 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is QIEUOEGGPNFAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2/c1-30-12-20-21-13-34(8-9-35(21)24(31-20)25(27,28)29)23(37)17-10-14(6-7-18(17)26)11-19-15-4-2-3-5-16(15)22(36)33-32-19/h2-7,10,30H,8-9,11-13H2,1H3,(H,33,36).
What are the key properties of 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 514.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[1-(methylaminomethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56832572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).