2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile

C28H33FIN7OSi — CID 77172206

About 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile

2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile (PubChem CID 77172206) has the molecular formula C28H33FIN7OSi and a molecular weight of 657.61 g/mol. Its IUPAC name is 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile
• PubChem CID: 77172206
• Molecular Formula: C28H33FIN7OSi
• Molecular Weight: 657.61 g/mol
• Exact Mass: 657.15
• IUPAC Name: 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)C4CCN(c5cccc(I)c5C#N)C4)c3)ncnc21
• InChI: InChI=1S/C28H33FIN7OSi/c1-39(2,3)12-11-38-19-36-10-8-22-27(32-18-33-28(22)36)21-15-34-37(17-21)26(13-29)20-7-9-35(16-20)25-6-4-5-24(30)23(25)14-31/h4-6,8,10,15,17-18,20,26H,7,9,11-13,16,19H2,1-3H3
• InChIKey: STEPLJOQHGMWBY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 84.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.61
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile?

The IUPAC name of 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile (CID 77172206) is 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile.

What is the SMILES notation for 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile?

The canonical SMILES for 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)C4CCN(c5cccc(I)c5C#N)C4)c3)ncnc21.

What is the InChIKey of 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile?

The InChIKey is STEPLJOQHGMWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FIN7OSi/c1-39(2,3)12-11-38-19-36-10-8-22-27(32-18-33-28(22)36)21-15-34-37(17-21)26(13-29)20-7-9-35(16-20)25-6-4-5-24(30)23(25)14-31/h4-6,8,10,15,17-18,20,26H,7,9,11-13,16,19H2,1-3H3.

What are the key properties of 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile?

2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile has a molecular weight of 657.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-iodobenzonitrile is sourced from PubChem (CID 77172206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).