N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide

C26H34FN3O5Si — CID 174055627

About N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide

N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide (PubChem CID 174055627) has the molecular formula C26H34FN3O5Si and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide
• PubChem CID: 174055627
• Molecular Formula: C26H34FN3O5Si
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.23
• IUPAC Name: N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide
• SMILES: COc1cccc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)C3C(F)C3CO)ccc12
• InChI: InChI=1S/C26H34FN3O5Si/c1-33-19-7-6-8-20(34-2)22(19)17-13-30(15-35-11-12-36(3,4)5)25-16(17)9-10-21(28-25)29-26(32)23-18(14-31)24(23)27/h6-10,13,18,23-24,31H,11-12,14-15H2,1-5H3,(H,28,29,32)
• InChIKey: OFHVHNFNSGQYIV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide (CID 174055627) is N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide is COc1cccc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)C3C(F)C3CO)ccc12.

What is the InChIKey of N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide?

The InChIKey is OFHVHNFNSGQYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5Si/c1-33-19-7-6-8-20(34-2)22(19)17-13-30(15-35-11-12-36(3,4)5)25-16(17)9-10-21(28-25)29-26(32)23-18(14-31)24(23)27/h6-10,13,18,23-24,31H,11-12,14-15H2,1-5H3,(H,28,29,32).

What are the key properties of N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide?

N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,6-dimethoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-3-(hydroxymethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 174055627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).