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

C23H25F5N4O3 — CID 174180880

IUPAC[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(C(C)(C)O)nc(N2CC3CN(C(=O)c4c(F)cccc4OC(F)(F)C(F)F)CC3C2)n1
InChIInChI=1S/C23H25F5N4O3/c1-12-7-17(22(2,3)34)30-21(29-12)32-10-13-8-31(9-14(13)11-32)19(33)18-15(24)5-4-6-16(18)35-23(27,28)20(25)26/h4-7,13-14,20,34H,8-11H2,1-3H3
InChIKeyUKIJUERPIJOYQM-UHFFFAOYSA-N
MW500.47 g/mol
LogP3.60
Rot. Bonds6

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

[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 174180880) has the molecular formula C23H25F5N4O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID174180880
Molecular FormulaC23H25F5N4O3
Molecular Weight500.47 g/mol
Exact Mass500.18
IUPAC Name[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(C(C)(C)O)nc(N2CC3CN(C(=O)c4c(F)cccc4OC(F)(F)C(F)F)CC3C2)n1
InChIInChI=1S/C23H25F5N4O3/c1-12-7-17(22(2,3)34)30-21(29-12)32-10-13-8-31(9-14(13)11-32)19(33)18-15(24)5-4-6-16(18)35-23(27,28)20(25)26/h4-7,13-14,20,34H,8-11H2,1-3H3
InChIKeyUKIJUERPIJOYQM-UHFFFAOYSA-N
XLogP3.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 174180880) is [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1cc(C(C)(C)O)nc(N2CC3CN(C(=O)c4c(F)cccc4OC(F)(F)C(F)F)CC3C2)n1.
What is the InChIKey of [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is UKIJUERPIJOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O3/c1-12-7-17(22(2,3)34)30-21(29-12)32-10-13-8-31(9-14(13)11-32)19(33)18-15(24)5-4-6-16(18)35-23(27,28)20(25)26/h4-7,13-14,20,34H,8-11H2,1-3H3.
What are the key properties of [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 500.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(1,1,2,2-tetrafluoroethoxy)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 174180880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).