N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

C24H31N5OSSi — CID 68607641

IUPACN,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
SMILESCN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3OCC[Si](C)(C)C)c1
InChIInChI=1S/C24H31N5OSSi/c1-27(2)19-8-7-9-20(12-19)31-21-13-22-23(18-14-26-28(3)16-18)17-29(24(22)25-15-21)30-10-11-32(4,5)6/h7-9,12-17H,10-11H2,1-6H3
InChIKeySQKJMJFEXPWFOS-UHFFFAOYSA-N
MW465.70 g/mol
LogP5.42
Rot. Bonds8

About N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (PubChem CID 68607641) has the molecular formula C24H31N5OSSi and a molecular weight of 465.70 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
PubChem CID68607641
Molecular FormulaC24H31N5OSSi
Molecular Weight465.70 g/mol
Exact Mass465.20
IUPAC NameN,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
SMILESCN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3OCC[Si](C)(C)C)c1
InChIInChI=1S/C24H31N5OSSi/c1-27(2)19-8-7-9-20(12-19)31-21-13-22-23(18-14-26-28(3)16-18)17-29(24(22)25-15-21)30-10-11-32(4,5)6/h7-9,12-17H,10-11H2,1-6H3
InChIKeySQKJMJFEXPWFOS-UHFFFAOYSA-N
XLogP5.42
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The IUPAC name of N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (CID 68607641) is N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.
What is the SMILES notation for N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The canonical SMILES for N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3OCC[Si](C)(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The InChIKey is SQKJMJFEXPWFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5OSSi/c1-27(2)19-8-7-9-20(12-19)31-21-13-22-23(18-14-26-28(3)16-18)17-29(24(22)25-15-21)30-10-11-32(4,5)6/h7-9,12-17H,10-11H2,1-6H3.
What are the key properties of N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline has a molecular weight of 465.70 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxy)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is sourced from PubChem (CID 68607641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).