5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile

C26H23F3N4O4Si — CID 142518616

About 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile

5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile (PubChem CID 142518616) has the molecular formula C26H23F3N4O4Si and a molecular weight of 540.57 g/mol. Its IUPAC name is 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
• PubChem CID: 142518616
• Molecular Formula: C26H23F3N4O4Si
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.14
• IUPAC Name: 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
• SMILES: C[Si](C)(C)CCOCn1cc(-c2ccc(F)c(C#N)c2)c2c(Oc3c(F)cc([N+](=O)[O-])cc3F)ccnc21
• InChI: InChI=1S/C26H23F3N4O4Si/c1-38(2,3)9-8-36-15-32-14-19(16-4-5-20(27)17(10-16)13-30)24-23(6-7-31-26(24)32)37-25-21(28)11-18(33(34)35)12-22(25)29/h4-7,10-12,14H,8-9,15H2,1-3H3
• InChIKey: JNKZYHMQNRVKNH-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 103.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile (CID 142518616) is 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile is C[Si](C)(C)CCOCn1cc(-c2ccc(F)c(C#N)c2)c2c(Oc3c(F)cc([N+](=O)[O-])cc3F)ccnc21.

What is the InChIKey of 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?

The InChIKey is JNKZYHMQNRVKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4Si/c1-38(2,3)9-8-36-15-32-14-19(16-4-5-20(27)17(10-16)13-30)24-23(6-7-31-26(24)32)37-25-21(28)11-18(33(34)35)12-22(25)29/h4-7,10-12,14H,8-9,15H2,1-3H3.

What are the key properties of 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?

5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile has a molecular weight of 540.57 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 142518616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).