1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C28H24F4N6O4 — CID 163837172

IUPAC1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESNc1nccn2c([C@@H]3C[C@H]4COC[C@H]4N3C(=O)CO)nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C28H24F4N6O4/c29-19-7-14(22(40)10-17-9-16(3-4-34-17)28(30,31)32)1-2-18(19)24-25-26(33)35-5-6-37(25)27(36-24)20-8-15-12-42-13-21(15)38(20)23(41)11-39/h1-7,9,15,20-21,39H,8,10-13H2,(H2,33,35)/t15-,20-,21+/m0/s1
InChIKeyFVTUSKNKJXEFBR-ONGXBYRLSA-N
MW584.53 g/mol
LogP3.24
Rot. Bonds6

About 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone

1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 163837172) has the molecular formula C28H24F4N6O4 and a molecular weight of 584.53 g/mol. Its IUPAC name is 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID163837172
Molecular FormulaC28H24F4N6O4
Molecular Weight584.53 g/mol
Exact Mass584.18
IUPAC Name1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESNc1nccn2c([C@@H]3C[C@H]4COC[C@H]4N3C(=O)CO)nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C28H24F4N6O4/c29-19-7-14(22(40)10-17-9-16(3-4-34-17)28(30,31)32)1-2-18(19)24-25-26(33)35-5-6-37(25)27(36-24)20-8-15-12-42-13-21(15)38(20)23(41)11-39/h1-7,9,15,20-21,39H,8,10-13H2,(H2,33,35)/t15-,20-,21+/m0/s1
InChIKeyFVTUSKNKJXEFBR-ONGXBYRLSA-N
XLogP3.24
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

4-[3-[(2S,3aR,6aS)-1-(2-aminoacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 146508101
N-[3-[(2S,3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrol-2-yl]-1-[2-fluoro-4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]cyclopropanesulfonamide;1-[(2S,3aR,6aS)-2-[8-amino-1-[2-fluoro-4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]prop-2-en-1-one;(2S,3aR,6aS)-2-[8-amino-1-[2-fluoro-4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-N-propan-2-yl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-sulfonamide;1-[4-[3-[(2S,3aR,6aS)-1-(cyclopropanecarbonyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 163801898
1-[4-[8-amino-3-[(3R,6R)-6-(difluoromethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone
CID 161171335
1-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]cyclopropane-1-carboxylic acid
CID 121455691
4-[8-amino-3-(9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 146311194
4-[3-[(6R,8aS)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121461268
4-[8-amino-3-[(2R,5S)-5-methyl-4-(oxetan-3-yl)morpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455088
4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 146508336
(3S)-1-[8-amino-1-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-methylpyrrolidine-3-carboxylic acid
CID 149486328
4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-8-(hydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135338507
4-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
CID 121455755
4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 138500499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 163837172) is 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Nc1nccn2c([C@@H]3C[C@H]4COC[C@H]4N3C(=O)CO)nc(-c3ccc(C(=O)Cc4cc(C(F)(F)F)ccn4)cc3F)c12.
What is the InChIKey of 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is FVTUSKNKJXEFBR-ONGXBYRLSA-N. The full InChI is InChI=1S/C28H24F4N6O4/c29-19-7-14(22(40)10-17-9-16(3-4-34-17)28(30,31)32)1-2-18(19)24-25-26(33)35-5-6-37(25)27(36-24)20-8-15-12-42-13-21(15)38(20)23(41)11-39/h1-7,9,15,20-21,39H,8,10-13H2,(H2,33,35)/t15-,20-,21+/m0/s1.
What are the key properties of 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 584.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2S,3aR,6aS)-1-(2-hydroxyacetyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 163837172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).