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

C28H34ClFN4O3Si — CID 67471952

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

5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 67471952) has the molecular formula C28H34ClFN4O3Si and a molecular weight of 557.14 g/mol. Its IUPAC name is 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 67471952
• Molecular Formula: C28H34ClFN4O3Si
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.21
• IUPAC Name: 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: COc1ccc(F)cc1C1CN(COCC[Si](C)(C)C)c2ncc(-c3cncc(C(=O)N(C)C)c3)c(Cl)c21
• InChI: InChI=1S/C28H34ClFN4O3Si/c1-33(2)28(35)19-11-18(13-31-14-19)22-15-32-27-25(26(22)29)23(21-12-20(30)7-8-24(21)36-3)16-34(27)17-37-9-10-38(4,5)6/h7-8,11-15,23H,9-10,16-17H2,1-6H3
• InChIKey: FGAPQPGAHDTPPI-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 67471952) is 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

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

The canonical SMILES for 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is COc1ccc(F)cc1C1CN(COCC[Si](C)(C)C)c2ncc(-c3cncc(C(=O)N(C)C)c3)c(Cl)c21.

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

The InChIKey is FGAPQPGAHDTPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN4O3Si/c1-33(2)28(35)19-11-18(13-31-14-19)22-15-32-27-25(26(22)29)23(21-12-20(30)7-8-24(21)36-3)16-34(27)17-37-9-10-38(4,5)6/h7-8,11-15,23H,9-10,16-17H2,1-6H3.

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

5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 557.14 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-(5-fluoro-2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 67471952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).