2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

C21H26F2N2O2 — CID 171673442

IUPAC2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC1(C)CC(C(=O)N2CC3CN(C(=O)Cc4c(F)cccc4F)CC3C2)C1
InChIInChI=1S/C21H26F2N2O2/c1-21(2)7-13(8-21)20(27)25-11-14-9-24(10-15(14)12-25)19(26)6-16-17(22)4-3-5-18(16)23/h3-5,13-15H,6-12H2,1-2H3
InChIKeyCZJBKZMWEHUNDZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.86
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone

2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (PubChem CID 171673442) has the molecular formula C21H26F2N2O2 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
PubChem CID171673442
Molecular FormulaC21H26F2N2O2
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
SMILESCC1(C)CC(C(=O)N2CC3CN(C(=O)Cc4c(F)cccc4F)CC3C2)C1
InChIInChI=1S/C21H26F2N2O2/c1-21(2)7-13(8-21)20(27)25-11-14-9-24(10-15(14)12-25)19(26)6-16-17(22)4-3-5-18(16)23/h3-5,13-15H,6-12H2,1-2H3
InChIKeyCZJBKZMWEHUNDZ-UHFFFAOYSA-N
XLogP2.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone (CID 171673442) is 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is CC1(C)CC(C(=O)N2CC3CN(C(=O)Cc4c(F)cccc4F)CC3C2)C1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
The InChIKey is CZJBKZMWEHUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O2/c1-21(2)7-13(8-21)20(27)25-11-14-9-24(10-15(14)12-25)19(26)6-16-17(22)4-3-5-18(16)23/h3-5,13-15H,6-12H2,1-2H3.
What are the key properties of 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone?
2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone has a molecular weight of 376.45 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[5-(3,3-dimethylcyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 171673442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).