(1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C25H27F2NO4S — CID 123635389

IUPAC(1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCS(=O)c1ccc(-c2cc(F)c(OCC3C4CN(C(=O)OC5(C)CCC5)CC34)c(F)c2)cc1
InChIInChI=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
InChIKeyDWGPANKANFTMDQ-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.01
Rot. Bonds6

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
PubChem CID123635389
Molecular FormulaC25H27F2NO4S
Molecular Weight475.56 g/mol
Exact Mass475.16
IUPAC Name(1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCS(=O)c1ccc(-c2cc(F)c(OCC3C4CN(C(=O)OC5(C)CCC5)CC34)c(F)c2)cc1
InChIInChI=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
InChIKeyDWGPANKANFTMDQ-UHFFFAOYSA-N
XLogP5.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-methylcyclobutyl) 6-[[2,6-difluoro-4-(4-methylsulfinylphenyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66837541
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-(piperidine-1-carbonyl)pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 70929270
(1-methylcyclopropyl) 4-[[2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxy-(2-oxoethyl)carbamoyl]pyrimidin-5-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 87314189
(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58414696
tert-butyl 4-[[2,6-difluoro-4-(1-oxidopyridin-1-ium-4-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 44609024
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
2-[5-[3,5-difluoro-4-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]phenyl]-2-formamido-4H-pyrimidin-3-yl]propanoic acid
CID 44610109
tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate
CID 143159328
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
4-[[4-[6-(1-aminocyclopropyl)-3-pyridinyl]-2,6-difluorophenoxy]methyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 44609805
tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69470603

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).