1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone

C18H17BrFN3O3 — CID 58324535

IUPAC1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
SMILESC[C@H](O)COCC(=O)c1ncc2cncn2c1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFN3O3/c1-11(24)8-26-9-17(25)18-16(23-10-21-6-14(23)7-22-18)4-12-2-3-13(19)5-15(12)20/h2-3,5-7,10-11,24H,4,8-9H2,1H3/t11-/m0/s1
InChIKeyDDLXRHCGEQSSIM-NSHDSACASA-N
MW422.25 g/mol
LogP2.80
Rot. Bonds7

About 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone

1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone (PubChem CID 58324535) has the molecular formula C18H17BrFN3O3 and a molecular weight of 422.25 g/mol. Its IUPAC name is 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone.

Molecular Properties

Compound Name1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
PubChem CID58324535
Molecular FormulaC18H17BrFN3O3
Molecular Weight422.25 g/mol
Exact Mass421.04
IUPAC Name1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
SMILESC[C@H](O)COCC(=O)c1ncc2cncn2c1Cc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFN3O3/c1-11(24)8-26-9-17(25)18-16(23-10-21-6-14(23)7-22-18)4-12-2-3-13(19)5-15(12)20/h2-3,5-7,10-11,24H,4,8-9H2,1H3/t11-/m0/s1
InChIKeyDDLXRHCGEQSSIM-NSHDSACASA-N
XLogP2.80
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyridin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
CID 58324526
1-[5-[(4-bromo-2-fluorophenyl)methyl]-8-fluoroimidazo[1,5-a]pyridin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
CID 58324543
methyl 5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyridine-6-carboxylate
CID 58324521
5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
CID 58368313
4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one
CID 58360705
1-[8-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]imidazo[1,2-c]pyrimidin-2-yl]-2-(2-hydroxyethoxy)ethanone
CID 58300341
6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368282
3-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368295
1-[7-[(2-chloro-4-cyclopropylphenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone;1-[8-chloro-3-[(2-fluoro-4-iodophenyl)methyl]imidazo[1,2-c]pyrimidin-2-yl]-2-(2-hydroxyethoxy)ethanone;1-[7-[(4-cyclopropyl-2-fluorophenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[8-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]imidazo[1,2-c]pyrimidin-2-yl]-2-(2-hydroxyethoxy)ethanone;1-[7-[(2-fluoro-4-iodophenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]-2-(1-hydroxy-2-methylpropan-2-yl)oxyethanone;1-[7-[(2-fluoro-4-iodophenyl)methyl]pyrrolo[1,2-c]pyrimidin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
CID 157312148
1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-one
CID 115495326
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone?
The IUPAC name of 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone (CID 58324535) is 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone.
What is the SMILES notation for 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone?
The canonical SMILES for 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone is C[C@H](O)COCC(=O)c1ncc2cncn2c1Cc1ccc(Br)cc1F.
What is the InChIKey of 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone?
The InChIKey is DDLXRHCGEQSSIM-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrFN3O3/c1-11(24)8-26-9-17(25)18-16(23-10-21-6-14(23)7-22-18)4-12-2-3-13(19)5-15(12)20/h2-3,5-7,10-11,24H,4,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone?
1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone has a molecular weight of 422.25 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone is sourced from PubChem (CID 58324535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).