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

C27H26F2N4O5Si — CID 142518646

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

5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile (PubChem CID 142518646) has the molecular formula C27H26F2N4O5Si and a molecular weight of 552.61 g/mol. Its IUPAC name is 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile
• PubChem CID: 142518646
• Molecular Formula: C27H26F2N4O5Si
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.16
• IUPAC Name: 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile
• SMILES: COc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc([N+](=O)[O-])cc4F)c23)cc1C#N
• InChI: InChI=1S/C27H26F2N4O5Si/c1-36-23-6-5-17(11-18(23)14-30)20-15-32(16-37-9-10-39(2,3)4)27-25(20)24(7-8-31-27)38-26-21(28)12-19(33(34)35)13-22(26)29/h5-8,11-13,15H,9-10,16H2,1-4H3
• InChIKey: JLRVIBGSHFIMMU-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 112.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxybenzonitrile?

The IUPAC name of 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile (CID 142518646) is 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile.

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

The canonical SMILES for 5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile is COc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc([N+](=O)[O-])cc4F)c23)cc1C#N.

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

The InChIKey is JLRVIBGSHFIMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O5Si/c1-36-23-6-5-17(11-18(23)14-30)20-15-32(16-37-9-10-39(2,3)4)27-25(20)24(7-8-31-27)38-26-21(28)12-19(33(34)35)13-22(26)29/h5-8,11-13,15H,9-10,16H2,1-4H3.

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

5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile has a molecular weight of 552.61 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-methoxybenzonitrile is sourced from PubChem (CID 142518646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).