2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C29H39ClFN7O3Si — CID 71280328

About 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71280328) has the molecular formula C29H39ClFN7O3Si and a molecular weight of 616.21 g/mol. Its IUPAC name is 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71280328
• Molecular Formula: C29H39ClFN7O3Si
• Molecular Weight: 616.21 g/mol
• Exact Mass: 615.26
• IUPAC Name: 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CCCNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCN4CCOCC4)c4cc(Cl)cc(F)c34)nc12
• InChI: InChI=1S/C29H39ClFN7O3Si/c1-5-6-32-29(39)21-18-37(19-41-13-14-42(2,3)4)28-26(21)34-23(17-33-28)27-25-22(31)15-20(30)16-24(25)38(35-27)8-7-36-9-11-40-12-10-36/h15-18H,5-14,19H2,1-4H3,(H,32,39)
• InChIKey: BOMLZCKIELUHIR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 99.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.21
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71280328) is 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CCCNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CCN4CCOCC4)c4cc(Cl)cc(F)c34)nc12.

What is the InChIKey of 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is BOMLZCKIELUHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClFN7O3Si/c1-5-6-32-29(39)21-18-37(19-41-13-14-42(2,3)4)28-26(21)34-23(17-33-28)27-25-22(31)15-20(30)16-24(25)38(35-27)8-7-36-9-11-40-12-10-36/h15-18H,5-14,19H2,1-4H3,(H,32,39).

What are the key properties of 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 616.21 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71280328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).