cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

C24H30FN3O3Si — CID 163252137

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

cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 163252137) has the molecular formula C24H30FN3O3Si and a molecular weight of 455.61 g/mol. Its IUPAC name is cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
• PubChem CID: 163252137
• Molecular Formula: C24H30FN3O3Si
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.20
• IUPAC Name: cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
• SMILES: COc1ccccc1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@H]3C[C@H]3F)ccc12
• InChI: InChI=1S/C24H30FN3O3Si/c1-30-21-8-6-5-7-16(21)19-14-28(15-31-11-12-32(2,3)4)23-17(19)9-10-22(26-23)27-24(29)18-13-20(18)25/h5-10,14,18,20H,11-13,15H2,1-4H3,(H,26,27,29)/t18-,20+/m0/s1
• InChIKey: YRZXOKHZHGYHSN-AZUAARDMSA-N
• XLogP: 5.32
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 163252137) is cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is COc1ccccc1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)[C@H]3C[C@H]3F)ccc12.

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

The InChIKey is YRZXOKHZHGYHSN-AZUAARDMSA-N. The full InChI is InChI=1S/C24H30FN3O3Si/c1-30-21-8-6-5-7-16(21)19-14-28(15-31-11-12-32(2,3)4)23-17(19)9-10-22(26-23)27-24(29)18-13-20(18)25/h5-10,14,18,20H,11-13,15H2,1-4H3,(H,26,27,29)/t18-,20+/m0/s1.

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

cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-fluoro-N-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163252137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).