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

C24H31BrF3N3O4SSi — CID 150624497

IUPACN-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Oc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)C(F)(F)F)cc1
InChIInChI=1S/C24H31BrF3N3O4SSi/c1-17-5-7-19(8-6-17)36(32,33)29-11-9-21(24(26,27)28)35-23-20(25)15-18-10-12-31(22(18)30-23)16-34-13-14-37(2,3)4/h5-8,10,12,15,21,29H,9,11,13-14,16H2,1-4H3
InChIKeyIWPHDPIQNBBGDF-UHFFFAOYSA-N
MW622.58 g/mol
LogP6.10
Rot. Bonds12

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

N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide (PubChem CID 150624497) has the molecular formula C24H31BrF3N3O4SSi and a molecular weight of 622.58 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide
PubChem CID150624497
Molecular FormulaC24H31BrF3N3O4SSi
Molecular Weight622.58 g/mol
Exact Mass621.09
IUPAC NameN-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Oc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)C(F)(F)F)cc1
InChIInChI=1S/C24H31BrF3N3O4SSi/c1-17-5-7-19(8-6-17)36(32,33)29-11-9-21(24(26,27)28)35-23-20(25)15-18-10-12-31(22(18)30-23)16-34-13-14-37(2,3)4/h5-8,10,12,15,21,29H,9,11,13-14,16H2,1-4H3
InChIKeyIWPHDPIQNBBGDF-UHFFFAOYSA-N
XLogP6.10
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 56.10
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-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide (CID 150624497) is N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(Oc2nc3c(ccn3COCC[Si](C)(C)C)cc2Br)C(F)(F)F)cc1.
What is the InChIKey of N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide?
The InChIKey is IWPHDPIQNBBGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrF3N3O4SSi/c1-17-5-7-19(8-6-17)36(32,33)29-11-9-21(24(26,27)28)35-23-20(25)15-18-10-12-31(22(18)30-23)16-34-13-14-37(2,3)4/h5-8,10,12,15,21,29H,9,11,13-14,16H2,1-4H3.
What are the key properties of N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide?
N-[3-[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]oxy-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide has a molecular weight of 622.58 g/mol, XLogP of 6.10, 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-4,4,4-trifluorobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 150624497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).