[(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

C28H28FN5O2S — CID 165124175

IUPAC[(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
SMILESCc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4nc5ccccc5s4)C[C@H]3C2)n1
InChIInChI=1S/C28H28FN5O2S/c1-16-11-23(28(2,3)36)32-27(30-16)34-14-17-12-33(13-18(17)15-34)26(35)24-19(7-6-8-20(24)29)25-31-21-9-4-5-10-22(21)37-25/h4-11,17-18,36H,12-15H2,1-3H3/t17-,18+
InChIKeyGNXBIAYXIRNMNQ-HDICACEKSA-N
MW517.63 g/mol
LogP4.64
Rot. Bonds4

About [(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

[(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 (PubChem CID 165124175) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165124175
Molecular FormulaC28H28FN5O2S
Molecular Weight517.63 g/mol
Exact Mass517.19
IUPAC Name[(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
SMILESCc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4nc5ccccc5s4)C[C@H]3C2)n1
InChIInChI=1S/C28H28FN5O2S/c1-16-11-23(28(2,3)36)32-27(30-16)34-14-17-12-33(13-18(17)15-34)26(35)24-19(7-6-8-20(24)29)25-31-21-9-4-5-10-22(21)37-25/h4-11,17-18,36H,12-15H2,1-3H3/t17-,18+
InChIKeyGNXBIAYXIRNMNQ-HDICACEKSA-N
XLogP4.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4nc5ccccc5s4)C[C@H]3C2)n1.
What is the InChIKey of [(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?
The InChIKey is GNXBIAYXIRNMNQ-HDICACEKSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-16-11-23(28(2,3)36)32-27(30-16)34-14-17-12-33(13-18(17)15-34)26(35)24-19(7-6-8-20(24)29)25-31-21-9-4-5-10-22(21)37-25/h4-11,17-18,36H,12-15H2,1-3H3/t17-,18+.
What are the key properties of [(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?
[(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 has a molecular weight of 517.63 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165124175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).