[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate

C17H25BrF2N2O5SSi — CID 156717973

IUPAC[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate
SMILESC[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCOS(C)(=O)=O)nc21
InChIInChI=1S/C17H25BrF2N2O5SSi/c1-28(23,24)26-8-6-17(19,20)27-16-14(18)11-13-5-7-22(15(13)21-16)12-25-9-10-29(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3
InChIKeyBHZVRJOPNWFCGP-UHFFFAOYSA-N
MW515.45 g/mol
LogP4.45
Rot. Bonds11

About [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate

[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate (PubChem CID 156717973) has the molecular formula C17H25BrF2N2O5SSi and a molecular weight of 515.45 g/mol. Its IUPAC name is [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate.

Molecular Properties

Compound Name[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate
PubChem CID156717973
Molecular FormulaC17H25BrF2N2O5SSi
Molecular Weight515.45 g/mol
Exact Mass514.04
IUPAC Name[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate
SMILESC[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCOS(C)(=O)=O)nc21
InChIInChI=1S/C17H25BrF2N2O5SSi/c1-28(23,24)26-8-6-17(19,20)27-16-14(18)11-13-5-7-22(15(13)21-16)12-25-9-10-29(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3
InChIKeyBHZVRJOPNWFCGP-UHFFFAOYSA-N
XLogP4.45
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 54.45
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate?
The IUPAC name of [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate (CID 156717973) is [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate.
What is the SMILES notation for [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate?
The canonical SMILES for [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate is C[Si](C)(C)CCOCn1ccc2cc(Br)c(OC(F)(F)CCOS(C)(=O)=O)nc21.
What is the InChIKey of [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate?
The InChIKey is BHZVRJOPNWFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrF2N2O5SSi/c1-28(23,24)26-8-6-17(19,20)27-16-14(18)11-13-5-7-22(15(13)21-16)12-25-9-10-29(2,3)4/h5,7,11H,6,8-10,12H2,1-4H3.
What are the key properties of [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate?
[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate has a molecular weight of 515.45 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-3,3-difluoropropyl] methanesulfonate is sourced from PubChem (CID 156717973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).