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

C27H31FN8OSSi — CID 77172276

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

2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile (PubChem CID 77172276) has the molecular formula C27H31FN8OSSi and a molecular weight of 562.75 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]thiophene-3,4-dicarbonitrile.

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]thiophene-3,4-dicarbonitrile
• PubChem CID: 77172276
• Molecular Formula: C27H31FN8OSSi
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.21
• 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]thiophene-3,4-dicarbonitrile
• SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)C4CCN(c5scc(C#N)c5C#N)C4)c3)ncnc21
• InChI: InChI=1S/C27H31FN8OSSi/c1-39(2,3)9-8-37-18-35-7-5-22-25(31-17-32-26(22)35)21-13-33-36(15-21)24(10-28)19-4-6-34(14-19)27-23(12-30)20(11-29)16-38-27/h5,7,13,15-17,19,24H,4,6,8-10,14,18H2,1-3H3
• InChIKey: JNLOOCJECYFLQA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	5.45
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 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile?

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]thiophene-3,4-dicarbonitrile (CID 77172276) is 2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile.

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]thiophene-3,4-dicarbonitrile?

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]thiophene-3,4-dicarbonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CF)C4CCN(c5scc(C#N)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]thiophene-3,4-dicarbonitrile?

The InChIKey is JNLOOCJECYFLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8OSSi/c1-39(2,3)9-8-37-18-35-7-5-22-25(31-17-32-26(22)35)21-13-33-36(15-21)24(10-28)19-4-6-34(14-19)27-23(12-30)20(11-29)16-38-27/h5,7,13,15-17,19,24H,4,6,8-10,14,18H2,1-3H3.

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]thiophene-3,4-dicarbonitrile?

2-[3-[2-fluoro-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thiophene-3,4-dicarbonitrile has a molecular weight of 562.75 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 10 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]thiophene-3,4-dicarbonitrile is sourced from PubChem (CID 77172276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).