4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C24H19BrF3N5O2 — CID 123495790

IUPAC4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(F)(F)c1nc(Br)c2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C24H19BrF3N5O2/c1-24(27,28)23-29-20(25)19-12-32(8-9-33(19)23)22(35)16-10-13(6-7-17(16)26)11-18-14-4-2-3-5-15(14)21(34)31-30-18/h2-7,10H,8-9,11-12H2,1H3,(H,31,34)
InChIKeyOMWFVVLJAAUZFX-UHFFFAOYSA-N
MW546.35 g/mol
LogP4.38
Rot. Bonds4

About 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 123495790) has the molecular formula C24H19BrF3N5O2 and a molecular weight of 546.35 g/mol. Its IUPAC name is 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID123495790
Molecular FormulaC24H19BrF3N5O2
Molecular Weight546.35 g/mol
Exact Mass545.07
IUPAC Name4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(F)(F)c1nc(Br)c2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C24H19BrF3N5O2/c1-24(27,28)23-29-20(25)19-12-32(8-9-33(19)23)22(35)16-10-13(6-7-17(16)26)11-18-14-4-2-3-5-15(14)21(34)31-30-18/h2-7,10H,8-9,11-12H2,1H3,(H,31,34)
InChIKeyOMWFVVLJAAUZFX-UHFFFAOYSA-N
XLogP4.38
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.35
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide
CID 56832573
4-[[3-[1-butanoyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 159517583
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 57405915
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 123495790) is 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC(F)(F)c1nc(Br)c2n1CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is OMWFVVLJAAUZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF3N5O2/c1-24(27,28)23-29-20(25)19-12-32(8-9-33(19)23)22(35)16-10-13(6-7-17(16)26)11-18-14-4-2-3-5-15(14)21(34)31-30-18/h2-7,10H,8-9,11-12H2,1H3,(H,31,34).
What are the key properties of 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 546.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-bromo-3-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 123495790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).