tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

C26H35FN6O3Si — CID 67390274

IUPACtert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3c(F)cnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C26H35FN6O3Si/c1-25(2,3)36-24(34)32-16-26(17-32,8-9-28)33-15-19(13-30-33)22-20-7-10-31(23(20)29-14-21(22)27)18-35-11-12-37(4,5)6/h7,10,13-15H,8,11-12,16-18H2,1-6H3
InChIKeyXHUSVPHGRQBJEV-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.21
Rot. Bonds8

About tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 67390274) has the molecular formula C26H35FN6O3Si and a molecular weight of 526.69 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID67390274
Molecular FormulaC26H35FN6O3Si
Molecular Weight526.69 g/mol
Exact Mass526.25
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3c(F)cnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C26H35FN6O3Si/c1-25(2,3)36-24(34)32-16-26(17-32,8-9-28)33-15-19(13-30-33)22-20-7-10-31(23(20)29-14-21(22)27)18-35-11-12-37(4,5)6/h7,10,13-15H,8,11-12,16-18H2,1-6H3
InChIKeyXHUSVPHGRQBJEV-UHFFFAOYSA-N
XLogP5.21
TPSA98.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 67390274) is tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3c(F)cnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is XHUSVPHGRQBJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3Si/c1-25(2,3)36-24(34)32-16-26(17-32,8-9-28)33-15-19(13-30-33)22-20-7-10-31(23(20)29-14-21(22)27)18-35-11-12-37(4,5)6/h7,10,13-15H,8,11-12,16-18H2,1-6H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 526.69 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[4-[5-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 67390274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).