phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate

C27H29F2N3O4Si — CID 142494673

About phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate

phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate (PubChem CID 142494673) has the molecular formula C27H29F2N3O4Si and a molecular weight of 525.63 g/mol. Its IUPAC name is phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate
• PubChem CID: 142494673
• Molecular Formula: C27H29F2N3O4Si
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.19
• IUPAC Name: phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate
• SMILES: Cc1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(NC(=O)Oc4ccccc4)cc3F)c12
• InChI: InChI=1S/C27H29F2N3O4Si/c1-18-16-32(17-34-12-13-37(2,3)4)26-24(18)23(10-11-30-26)36-25-21(28)14-19(15-22(25)29)31-27(33)35-20-8-6-5-7-9-20/h5-11,14-16H,12-13,17H2,1-4H3,(H,31,33)
• InChIKey: OJFJDXLZZMCJPI-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate?

The IUPAC name of phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate (CID 142494673) is phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate.

What is the SMILES notation for phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate?

The canonical SMILES for phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate is Cc1cn(COCC[Si](C)(C)C)c2nccc(Oc3c(F)cc(NC(=O)Oc4ccccc4)cc3F)c12.

What is the InChIKey of phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate?

The InChIKey is OJFJDXLZZMCJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4Si/c1-18-16-32(17-34-12-13-37(2,3)4)26-24(18)23(10-11-30-26)36-25-21(28)14-19(15-22(25)29)31-27(33)35-20-8-6-5-7-9-20/h5-11,14-16H,12-13,17H2,1-4H3,(H,31,33).

What are the key properties of phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate?

phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate has a molecular weight of 525.63 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate is sourced from PubChem (CID 142494673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).