N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

C24H31N5OSSi — CID 67587752

IUPACN,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
SMILESCN(C)c1cccc(Sc2cnc3c(c2)c(-c2cn[nH]c2)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C24H31N5OSSi/c1-28(2)19-7-6-8-20(11-19)31-21-12-22-23(18-13-26-27-14-18)16-29(24(22)25-15-21)17-30-9-10-32(3,4)5/h6-8,11-16H,9-10,17H2,1-5H3,(H,26,27)
InChIKeyZVUQPNMAQFXFMF-UHFFFAOYSA-N
MW465.70 g/mol
LogP5.96
Rot. Bonds9

About N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (PubChem CID 67587752) has the molecular formula C24H31N5OSSi and a molecular weight of 465.70 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
PubChem CID67587752
Molecular FormulaC24H31N5OSSi
Molecular Weight465.70 g/mol
Exact Mass465.20
IUPAC NameN,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
SMILESCN(C)c1cccc(Sc2cnc3c(c2)c(-c2cn[nH]c2)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C24H31N5OSSi/c1-28(2)19-7-6-8-20(11-19)31-21-12-22-23(18-13-26-27-14-18)16-29(24(22)25-15-21)17-30-9-10-32(3,4)5/h6-8,11-16H,9-10,17H2,1-5H3,(H,26,27)
InChIKeyZVUQPNMAQFXFMF-UHFFFAOYSA-N
XLogP5.96
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 55.96
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,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The IUPAC name of N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (CID 67587752) is N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.
What is the SMILES notation for N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The canonical SMILES for N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cn[nH]c2)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The InChIKey is ZVUQPNMAQFXFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OSSi/c1-28(2)19-7-6-8-20(11-19)31-21-12-22-23(18-13-26-27-14-18)16-29(24(22)25-15-21)17-30-9-10-32(3,4)5/h6-8,11-16H,9-10,17H2,1-5H3,(H,26,27).
What are the key properties of N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline has a molecular weight of 465.70 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(1H-pyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is sourced from PubChem (CID 67587752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).