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

C28H32Cl2FN5O3Si — CID 67280788

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

2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 67280788) has the molecular formula C28H32Cl2FN5O3Si and a molecular weight of 604.59 g/mol. Its IUPAC name is 2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 67280788
• Molecular Formula: C28H32Cl2FN5O3Si
• Molecular Weight: 604.59 g/mol
• Exact Mass: 603.16
• IUPAC Name: 2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: COc1cc(Cl)c(F)cc1-c1cn(COCC[Si](C)(C)C)c2ncc(-c3cnc(N)c(C(=O)N(C)C)c3)c(Cl)c12
• InChI: InChI=1S/C28H32Cl2FN5O3Si/c1-35(2)28(37)18-9-16(12-33-26(18)32)19-13-34-27-24(25(19)30)20(14-36(27)15-39-7-8-40(4,5)6)17-10-22(31)21(29)11-23(17)38-3/h9-14H,7-8,15H2,1-6H3,(H2,32,33)
• InChIKey: MJFUPFVWPOPFEG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	6.82
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-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 67280788) is 2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cc(Cl)c(F)cc1-c1cn(COCC[Si](C)(C)C)c2ncc(-c3cnc(N)c(C(=O)N(C)C)c3)c(Cl)c12.

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

The InChIKey is MJFUPFVWPOPFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN5O3Si/c1-35(2)28(37)18-9-16(12-33-26(18)32)19-13-34-27-24(25(19)30)20(14-36(27)15-39-7-8-40(4,5)6)17-10-22(31)21(29)11-23(17)38-3/h9-14H,7-8,15H2,1-6H3,(H2,32,33).

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

2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 604.59 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-chloro-3-(4-chloro-5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 67280788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).