[(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C23H24F6N4O2 — CID 165124205

About [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 165124205) has the molecular formula C23H24F6N4O2 and a molecular weight of 502.46 g/mol. Its IUPAC name is [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• PubChem CID: 165124205
• Molecular Formula: C23H24F6N4O2
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.18
• IUPAC Name: [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• SMILES: Cc1cc(C(C)(C)F)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4OC(F)(F)C(F)F)C[C@H]3C2)n1
• InChI: InChI=1S/C23H24F6N4O2/c1-12-7-17(22(2,3)27)31-21(30-12)33-10-13-8-32(9-14(13)11-33)19(34)18-15(24)5-4-6-16(18)35-23(28,29)20(25)26/h4-7,13-14,20H,8-11H2,1-3H3/t13-,14+
• InChIKey: YWLYASCCKUXRLZ-OKILXGFUSA-N
• XLogP: 4.57
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The IUPAC name of [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 165124205) is [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

What is the SMILES notation for [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The canonical SMILES for [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is Cc1cc(C(C)(C)F)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4OC(F)(F)C(F)F)C[C@H]3C2)n1.

What is the InChIKey of [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The InChIKey is YWLYASCCKUXRLZ-OKILXGFUSA-N. The full InChI is InChI=1S/C23H24F6N4O2/c1-12-7-17(22(2,3)27)31-21(30-12)33-10-13-8-32(9-14(13)11-33)19(34)18-15(24)5-4-6-16(18)35-23(28,29)20(25)26/h4-7,13-14,20H,8-11H2,1-3H3/t13-,14+.

What are the key properties of [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

[(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 502.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-2-[4-(2-fluoropropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 165124205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).