N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide

C23H30BrF2N3O4SSi — CID 150091762

IUPACN-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)(F)COc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H30BrF2N3O4SSi/c1-17-5-7-19(8-6-17)34(30,31)27-14-23(25,26)15-33-22-20(24)13-18-9-10-29(21(18)28-22)16-32-11-12-35(2,3)4/h5-10,13,27H,11-12,14-16H2,1-4H3
InChIKeyDTJFFJXPGQOXHY-UHFFFAOYSA-N
MW590.56 g/mol
LogP5.41
Rot. Bonds12

About N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide

N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide (PubChem CID 150091762) has the molecular formula C23H30BrF2N3O4SSi and a molecular weight of 590.56 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide
PubChem CID150091762
Molecular FormulaC23H30BrF2N3O4SSi
Molecular Weight590.56 g/mol
Exact Mass589.09
IUPAC NameN-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)(F)COc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)cc1
InChIInChI=1S/C23H30BrF2N3O4SSi/c1-17-5-7-19(8-6-17)34(30,31)27-14-23(25,26)15-33-22-20(24)13-18-9-10-29(21(18)28-22)16-32-11-12-35(2,3)4/h5-10,13,27H,11-12,14-16H2,1-4H3
InChIKeyDTJFFJXPGQOXHY-UHFFFAOYSA-N
XLogP5.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide (CID 150091762) is N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(F)(F)COc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)cc1.
What is the InChIKey of N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide?
The InChIKey is DTJFFJXPGQOXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrF2N3O4SSi/c1-17-5-7-19(8-6-17)34(30,31)27-14-23(25,26)15-33-22-20(24)13-18-9-10-29(21(18)28-22)16-32-11-12-35(2,3)4/h5-10,13,27H,11-12,14-16H2,1-4H3.
What are the key properties of N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide?
N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide has a molecular weight of 590.56 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-2,2-difluoropropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 150091762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).