N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

C29H38FN5O2Si — CID 165391782

About N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 165391782) has the molecular formula C29H38FN5O2Si and a molecular weight of 535.74 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• PubChem CID: 165391782
• Molecular Formula: C29H38FN5O2Si
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.28
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• SMILES: Cc1ccc(-c2c(C(=O)NCCN(C)C)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C29H38FN5O2Si/c1-20-7-8-23(25(30)17-20)27-24(29(36)33-13-14-34(2)3)18-26(35(27)19-37-15-16-38(4,5)6)21-9-11-31-28-22(21)10-12-32-28/h7-12,17-18H,13-16,19H2,1-6H3,(H,31,32)(H,33,36)
• InChIKey: UJKHMKINCMPKPX-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
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 N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 165391782) is N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is Cc1ccc(-c2c(C(=O)NCCN(C)C)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c(F)c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The InChIKey is UJKHMKINCMPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2Si/c1-20-7-8-23(25(30)17-20)27-24(29(36)33-13-14-34(2)3)18-26(35(27)19-37-15-16-38(4,5)6)21-9-11-31-28-22(21)10-12-32-28/h7-12,17-18H,13-16,19H2,1-6H3,(H,31,32)(H,33,36).

What are the key properties of N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 535.74 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 165391782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).