[(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C23H24FN5O3S — CID 124565161

IUPAC[(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@@H]3C2)n1
InChIInChI=1S/C23H24FN5O3S/c1-13-25-20(21(33-13)16-6-4-5-7-17(16)24)22(30)28-9-14-11-29(12-15(14)10-28)23-26-18(31-2)8-19(27-23)32-3/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyHWURGVJSECZNLX-HUUCEWRRSA-N
MW469.54 g/mol
LogP3.27
Rot. Bonds5

About [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 124565161) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID124565161
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name[(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCOc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@@H]3C2)n1
InChIInChI=1S/C23H24FN5O3S/c1-13-25-20(21(33-13)16-6-4-5-7-17(16)24)22(30)28-9-14-11-29(12-15(14)10-28)23-26-18(31-2)8-19(27-23)32-3/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyHWURGVJSECZNLX-HUUCEWRRSA-N
XLogP3.27
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(1R,5S)-6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
CID 124565150
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 52917242
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118426768
[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 86305710
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 170965333
N-(2-acetamidoethyl)-5-(2-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 110676773
[(3aR,6aS)-2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1,3-benzothiazol-2-yl)-6-fluorophenyl]methanone
CID 165124175
[(3aR,6aS)-2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-6-thiophen-2-ylphenyl)methanone
CID 165124242
(1S,3S,5R)-2-[5-(3-fluoro-2-methylphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 67081764
[2-(3-chlorophenyl)phenyl]-[2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 52917245
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 67116830
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 124565161) is [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@@H]3C2)n1.
What is the InChIKey of [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is HWURGVJSECZNLX-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-13-25-20(21(33-13)16-6-4-5-7-17(16)24)22(30)28-9-14-11-29(12-15(14)10-28)23-26-18(31-2)8-19(27-23)32-3/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 469.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-(4,6-dimethoxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 124565161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).