2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

C24H35F2N5O3SSi — CID 58557472

IUPAC2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCC1CC(CS(=O)(=O)N2CC(F)(F)C2)CC1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C24H35F2N5O3SSi/c1-17-9-18(13-35(32,33)30-14-24(25,26)15-30)10-19(17)21-11-27-22-12-28-23-20(31(21)22)5-6-29(23)16-34-7-8-36(2,3)4/h5-6,11-12,17-19H,7-10,13-16H2,1-4H3
InChIKeyGEBQRATYESBMPZ-UHFFFAOYSA-N
MW539.73 g/mol
LogP4.41
Rot. Bonds9

About 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane

2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58557472) has the molecular formula C24H35F2N5O3SSi and a molecular weight of 539.73 g/mol. Its IUPAC name is 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
PubChem CID58557472
Molecular FormulaC24H35F2N5O3SSi
Molecular Weight539.73 g/mol
Exact Mass539.22
IUPAC Name2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane
SMILESCC1CC(CS(=O)(=O)N2CC(F)(F)C2)CC1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C24H35F2N5O3SSi/c1-17-9-18(13-35(32,33)30-14-24(25,26)15-30)10-19(17)21-11-27-22-12-28-23-20(31(21)22)5-6-29(23)16-34-7-8-36(2,3)4/h5-6,11-12,17-19H,7-10,13-16H2,1-4H3
InChIKeyGEBQRATYESBMPZ-UHFFFAOYSA-N
XLogP4.41
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.73
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane (CID 58557472) is 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is CC1CC(CS(=O)(=O)N2CC(F)(F)C2)CC1c1cnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is GEBQRATYESBMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N5O3SSi/c1-17-9-18(13-35(32,33)30-14-24(25,26)15-30)10-19(17)21-11-27-22-12-28-23-20(31(21)22)5-6-29(23)16-34-7-8-36(2,3)4/h5-6,11-12,17-19H,7-10,13-16H2,1-4H3.
What are the key properties of 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane?
2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 539.73 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-[4-[(3,3-difluoroazetidin-1-yl)sulfonylmethyl]-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58557472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).