3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile

C22H25FN2O4SSi — CID 140843345

IUPAC3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OC1=CCc2c(Oc3cc(F)cc(C#N)c3)cnc(S(C)(=O)=O)c21
InChIInChI=1S/C22H25FN2O4SSi/c1-22(2,3)31(5,6)29-18-8-7-17-19(13-25-21(20(17)18)30(4,26)27)28-16-10-14(12-24)9-15(23)11-16/h8-11,13H,7H2,1-6H3
InChIKeyYRTYBWBZFPMXNT-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.21
Rot. Bonds5

About 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile

3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 140843345) has the molecular formula C22H25FN2O4SSi and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID140843345
Molecular FormulaC22H25FN2O4SSi
Molecular Weight460.60 g/mol
Exact Mass460.13
IUPAC Name3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)OC1=CCc2c(Oc3cc(F)cc(C#N)c3)cnc(S(C)(=O)=O)c21
InChIInChI=1S/C22H25FN2O4SSi/c1-22(2,3)31(5,6)29-18-8-7-17-19(13-25-21(20(17)18)30(4,26)27)28-16-10-14(12-24)9-15(23)11-16/h8-11,13H,7H2,1-6H3
InChIKeyYRTYBWBZFPMXNT-UHFFFAOYSA-N
XLogP5.21
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile
CID 159765275
3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
CID 122515009
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
CID 154995529
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
3-fluoro-5-[6'-fluoro-5'-oxo-1'-(trifluoromethyl)spiro[1,3-dioxolane-2,7'-6H-cyclopenta[c]pyridine]-4'-yl]oxybenzonitrile
CID 122515057

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile (CID 140843345) is 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile is CC(C)(C)[Si](C)(C)OC1=CCc2c(Oc3cc(F)cc(C#N)c3)cnc(S(C)(=O)=O)c21.
What is the InChIKey of 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is YRTYBWBZFPMXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4SSi/c1-22(2,3)31(5,6)29-18-8-7-17-19(13-25-21(20(17)18)30(4,26)27)28-16-10-14(12-24)9-15(23)11-16/h8-11,13H,7H2,1-6H3.
What are the key properties of 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile?
3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 460.60 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 140843345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).