tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate

C27H38FN7O3Si — CID 66820759

IUPACtert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C27H38FN7O3Si/c1-26(2,3)38-25(36)33-12-9-27(28,17-33)22(7-10-29)35-16-20(15-32-35)23-21-8-11-34(24(21)31-18-30-23)19-37-13-14-39(4,5)6/h8,11,15-16,18,22H,7,9,12-14,17,19H2,1-6H3
InChIKeyZFLKYRCIJMDUCT-UHFFFAOYSA-N
MW555.73 g/mol
LogP5.41
Rot. Bonds9

About tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 66820759) has the molecular formula C27H38FN7O3Si and a molecular weight of 555.73 g/mol. Its IUPAC name is tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID66820759
Molecular FormulaC27H38FN7O3Si
Molecular Weight555.73 g/mol
Exact Mass555.28
IUPAC Nametert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1
InChIInChI=1S/C27H38FN7O3Si/c1-26(2,3)38-25(36)33-12-9-27(28,17-33)22(7-10-29)35-16-20(15-32-35)23-21-8-11-34(24(21)31-18-30-23)19-37-13-14-39(4,5)6/h8,11,15-16,18,22H,7,9,12-14,17,19H2,1-6H3
InChIKeyZFLKYRCIJMDUCT-UHFFFAOYSA-N
XLogP5.41
TPSA111.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 55.41
H-Bond Donors ≤ 50
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'}

Analyze tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate (CID 66820759) is tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(CC#N)n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.
What is the InChIKey of tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZFLKYRCIJMDUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O3Si/c1-26(2,3)38-25(36)33-12-9-27(28,17-33)22(7-10-29)35-16-20(15-32-35)23-21-8-11-34(24(21)31-18-30-23)19-37-13-14-39(4,5)6/h8,11,15-16,18,22H,7,9,12-14,17,19H2,1-6H3.
What are the key properties of tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 555.73 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66820759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).