5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile

C25H31FN8OSSi — CID 77172253

About 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile

5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 77172253) has the molecular formula C25H31FN8OSSi and a molecular weight of 538.73 g/mol. Its IUPAC name is 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
• PubChem CID: 77172253
• Molecular Formula: C25H31FN8OSSi
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)C4CCN(c5scnc5C#N)C4)c3)ncnc21
• InChI: InChI=1S/C25H31FN8OSSi/c1-37(2,3)9-8-35-17-33-7-5-20-23(28-15-29-24(20)33)19-12-31-34(14-19)22(10-26)18-4-6-32(13-18)25-21(11-27)30-16-36-25/h5,7,12,14-16,18,22H,4,6,8-10,13,17H2,1-3H3
• InChIKey: RVCMRFSOBHQXLL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 97.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?

The IUPAC name of 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile (CID 77172253) is 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile.

What is the SMILES notation for 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?

The canonical SMILES for 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)C4CCN(c5scnc5C#N)C4)c3)ncnc21.

What is the InChIKey of 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?

The InChIKey is RVCMRFSOBHQXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8OSSi/c1-37(2,3)9-8-35-17-33-7-5-20-23(28-15-29-24(20)33)19-12-31-34(14-19)22(10-26)18-4-6-32(13-18)25-21(11-27)30-16-36-25/h5,7,12,14-16,18,22H,4,6,8-10,13,17H2,1-3H3.

What are the key properties of 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile?

5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 538.73 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 77172253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).