4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C24H34F2N8OSi — CID 58180873

IUPAC4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCNC(C(F)F)C4)c3)ncnc21
InChIInChI=1S/C24H34F2N8OSi/c1-36(2,3)11-10-35-17-33-8-5-20-22(29-16-30-24(20)33)18-12-31-34(13-18)19(4-6-27)14-32-9-7-28-21(15-32)23(25)26/h5,8,12-13,16,19,21,23,28H,4,7,9-11,14-15,17H2,1-3H3
InChIKeyGPGITXUOBOKKPE-UHFFFAOYSA-N
MW516.67 g/mol
LogP3.60
Rot. Bonds11

About 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 58180873) has the molecular formula C24H34F2N8OSi and a molecular weight of 516.67 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID58180873
Molecular FormulaC24H34F2N8OSi
Molecular Weight516.67 g/mol
Exact Mass516.26
IUPAC Name4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCNC(C(F)F)C4)c3)ncnc21
InChIInChI=1S/C24H34F2N8OSi/c1-36(2,3)11-10-35-17-33-8-5-20-22(29-16-30-24(20)33)18-12-31-34(13-18)19(4-6-27)14-32-9-7-28-21(15-32)23(25)26/h5,8,12-13,16,19,21,23,28H,4,7,9-11,14-15,17H2,1-3H3
InChIKeyGPGITXUOBOKKPE-UHFFFAOYSA-N
XLogP3.60
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-3-ethyl-N5-methyl-N7-(4-methylpyridin-2-yl)-N5-(pyrrolidin-3-yl)-1H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 46888631
US20230339900, Example 89
CID 162760881
1-[5-[7-(1-Piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 44547900
2-[4-[2-propan-2-yl-5-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-3-yl]piperidin-1-yl]acetonitrile
CID 78318733
N-((3S,4S)-4-fluoro-pyrrolidin-3-yl)-6-(6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 166961746
4-(1H-Pyrazol-4-yl)-7-(2-(trimethylsilyl)ethoxy)methyl-7 H-pyrrolo(2,3-d)-pyrimidine
CID 42631346
3-[4-[4-[2-(1-Methylpyrazol-3-yl)ethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 71457772
7-[2-(3-Fluoro-pyridin-2-YL)-imidazol-1-ylmethyl]-2-isopropoxy-8-propyl-[1,2,4]-triazolo[1,5-C]pyrimidine
CID 11269450
6-[1-[[2-(Methoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
CID 11280682
6-[1-[[2-(Ethoxymethyl)-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]methyl]imidazol-2-yl]pyridine-2-carbonitrile
CID 11429556
2-Ethoxy-7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11440417
7-[[2-(3-Fluoro-2-pyridinyl)imidazol-1-yl]methyl]-2-methoxy-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11474076

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 58180873) is 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCNC(C(F)F)C4)c3)ncnc21.
What is the InChIKey of 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is GPGITXUOBOKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N8OSi/c1-36(2,3)11-10-35-17-33-8-5-20-22(29-16-30-24(20)33)18-12-31-34(13-18)19(4-6-27)14-32-9-7-28-21(15-32)23(25)26/h5,8,12-13,16,19,21,23,28H,4,7,9-11,14-15,17H2,1-3H3.
What are the key properties of 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 516.67 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)piperazin-1-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 58180873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).