About (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
(1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123635389) has the molecular formula C25H27F2NO4S
and a molecular weight of 475.56 g/mol. Its IUPAC name is (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
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| PubChem CID | 123635389 |
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| Molecular Formula | C25H27F2NO4S |
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| Molecular Weight | 475.56 g/mol |
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| Exact Mass | 475.16 |
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| IUPAC Name | (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
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| SMILES | CS(=O)c1ccc(-c2cc(F)c(OCC3C4CN(C(=O)OC5(C)CCC5)CC34)c(F)c2)cc1 |
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| InChI | InChI=1S/C25H27F2NO4S/c1-25(8-3-9-25)32-24(29)28-12-18-19(13-28)20(18)14-31-23-21(26)10-16(11-22(23)27)15-4-6-17(7-5-15)33(2)30/h4-7,10-11,18-20H,3,8-9,12-14H2,1-2H3 |
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| InChIKey | DWGPANKANFTMDQ-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.56 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123635389) is (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CS(=O)c1ccc(-c2cc(F)c(OCC3C4CN(C(=O)OC5(C)CCC5)CC34)c(F)c2)cc1.
What is the InChIKey of (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is DWGPANKANFTMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO4S/c1-25(8-3-9-25)32-24(29)28-12-18-19(13-28)20(18)14-31-23-21(26)10-16(11-22(23)27)15-4-6-17(7-5-15)33(2)30/h4-7,10-11,18-20H,3,8-9,12-14H2,1-2H3.
What are the key properties of (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
(1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123635389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).