[(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

C25H27FN4O2S — CID 165124242

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-fluoro-6-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4cccs4)C[C@H]3C2)n1
InChIInChI=1S/C25H27FN4O2S/c1-15-10-21(25(2,3)32)28-24(27-15)30-13-16-11-29(12-17(16)14-30)23(31)22-18(6-4-7-19(22)26)20-8-5-9-33-20/h4-10,16-17,32H,11-14H2,1-3H3/t16-,17+
InChIKeyQRJNIVHWRBESNV-CALCHBBNSA-N
MW466.58 g/mol
LogP4.09
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-fluoro-6-thiophen-2-ylphenyl)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-fluoro-6-thiophen-2-ylphenyl)methanone (PubChem CID 165124242) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 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-fluoro-6-thiophen-2-ylphenyl)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-fluoro-6-thiophen-2-ylphenyl)methanone
PubChem CID165124242
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
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-fluoro-6-thiophen-2-ylphenyl)methanone
SMILESCc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4cccs4)C[C@H]3C2)n1
InChIInChI=1S/C25H27FN4O2S/c1-15-10-21(25(2,3)32)28-24(27-15)30-13-16-11-29(12-17(16)14-30)23(31)22-18(6-4-7-19(22)26)20-8-5-9-33-20/h4-10,16-17,32H,11-14H2,1-3H3/t16-,17+
InChIKeyQRJNIVHWRBESNV-CALCHBBNSA-N
XLogP4.09
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluoro-6-thiophen-2-ylphenyl)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-fluoro-6-thiophen-2-ylphenyl)methanone (CID 165124242) 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-fluoro-6-thiophen-2-ylphenyl)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-fluoro-6-thiophen-2-ylphenyl)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-fluoro-6-thiophen-2-ylphenyl)methanone is Cc1cc(C(C)(C)O)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4cccs4)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-fluoro-6-thiophen-2-ylphenyl)methanone?
The InChIKey is QRJNIVHWRBESNV-CALCHBBNSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-15-10-21(25(2,3)32)28-24(27-15)30-13-16-11-29(12-17(16)14-30)23(31)22-18(6-4-7-19(22)26)20-8-5-9-33-20/h4-10,16-17,32H,11-14H2,1-3H3/t16-,17+.
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-fluoro-6-thiophen-2-ylphenyl)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-fluoro-6-thiophen-2-ylphenyl)methanone has a molecular weight of 466.58 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoro-6-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 165124242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).