2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

C28H33ClFN5O3Si — CID 67280326

About 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 67280326) has the molecular formula C28H33ClFN5O3Si and a molecular weight of 570.14 g/mol. Its IUPAC name is 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 67280326
• Molecular Formula: C28H33ClFN5O3Si
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: COc1cc(Cl)ccc1-c1cn(COCC[Si](C)(C)C)c2ncc(-c3cnc(N)c(C(=O)N(C)C)c3)c(F)c12
• InChI: InChI=1S/C28H33ClFN5O3Si/c1-34(2)28(36)20-11-17(13-32-26(20)31)21-14-33-27-24(25(21)30)22(19-8-7-18(29)12-23(19)37-3)15-35(27)16-38-9-10-39(4,5)6/h7-8,11-15H,9-10,16H2,1-6H3,(H2,31,32)
• InChIKey: WDCFOHWZZYDKQU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
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 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 67280326) is 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cc(Cl)ccc1-c1cn(COCC[Si](C)(C)C)c2ncc(-c3cnc(N)c(C(=O)N(C)C)c3)c(F)c12.

What is the InChIKey of 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is WDCFOHWZZYDKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O3Si/c1-34(2)28(36)20-11-17(13-32-26(20)31)21-14-33-27-24(25(21)30)22(19-8-7-18(29)12-23(19)37-3)15-35(27)16-38-9-10-39(4,5)6/h7-8,11-15H,9-10,16H2,1-6H3,(H2,31,32).

What are the key properties of 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 570.14 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[3-(4-chloro-2-methoxyphenyl)-4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 67280326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).