4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C23H28N6OSi — CID 58431343

IUPAC4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)c(C#N)cnc21
InChIInChI=1S/C23H28N6OSi/c1-31(2,3)12-11-30-17-28-10-5-20-21(18(13-25)14-26-22(20)28)19-15-27-29(16-19)23(8-9-24)6-4-7-23/h5,10,14-16H,4,6-8,11-12,17H2,1-3H3
InChIKeyUUNPYQOJFUNBGC-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.88
Rot. Bonds8

About 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 58431343) has the molecular formula C23H28N6OSi and a molecular weight of 432.60 g/mol. Its IUPAC name is 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID58431343
Molecular FormulaC23H28N6OSi
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)c(C#N)cnc21
InChIInChI=1S/C23H28N6OSi/c1-31(2,3)12-11-30-17-28-10-5-20-21(18(13-25)14-26-22(20)28)19-15-27-29(16-19)23(8-9-24)6-4-7-23/h5,10,14-16H,4,6-8,11-12,17H2,1-3H3
InChIKeyUUNPYQOJFUNBGC-UHFFFAOYSA-N
XLogP4.88
TPSA92.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[1-(4-methylpiperidin-4-yl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67392038
4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 71143549
4-[1-[1-ethylsulfonyl-3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;4-[1-[3-(fluoromethyl)azetidin-3-yl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride
CID 161451137
2-[1-(3-bicyclo[3.2.1]octanyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 157052135
2-[2-cyclopropylsulfonyl-5-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]acetonitrile
CID 154631836
2-[1-piperidin-4-yl-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;trihydrochloride
CID 67391063
2-[1-[3-(1,3-dioxoisoindol-2-yl)-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
CID 174117854
2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 142797344
5-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]pyridine-2-carboxylic acid
CID 71143656
2-[1-[(3S,4R)-3-methoxypiperidin-4-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58431399
2-[[4-[1-[3-(cyanomethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-dimethylsulfanium
CID 148505964
tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 69325356

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 58431343) is 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)c(C#N)cnc21.
What is the InChIKey of 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is UUNPYQOJFUNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OSi/c1-31(2,3)12-11-30-17-28-10-5-20-21(18(13-25)14-26-22(20)28)19-15-27-29(16-19)23(8-9-24)6-4-7-23/h5,10,14-16H,4,6-8,11-12,17H2,1-3H3.
What are the key properties of 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 432.60 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(cyanomethyl)cyclobutyl]pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 58431343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).