[8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

C28H35Cl2N7O3Si — CID 175800374

About [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

[8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 175800374) has the molecular formula C28H35Cl2N7O3Si and a molecular weight of 616.63 g/mol. Its IUPAC name is [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
• PubChem CID: 175800374
• Molecular Formula: C28H35Cl2N7O3Si
• Molecular Weight: 616.63 g/mol
• Exact Mass: 615.19
• IUPAC Name: [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
• SMILES: Cn1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5C6CCC5CC(NC(=O)O)C6)cnc34)c(Cl)c2c1Cl
• InChI: InChI=1S/C28H35Cl2N7O3Si/c1-35-26(30)23-21(34-35)8-7-19(24(23)29)20-14-36(15-40-9-10-41(2,3)4)27-25(20)31-13-22(33-27)37-17-5-6-18(37)12-16(11-17)32-28(38)39/h7-8,13-14,16-18,32H,5-6,9-12,15H2,1-4H3,(H,38,39)
• InChIKey: BPFACCDCPGIHKN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 110.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?

The IUPAC name of [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 175800374) is [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

What is the SMILES notation for [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?

The canonical SMILES for [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is Cn1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5C6CCC5CC(NC(=O)O)C6)cnc34)c(Cl)c2c1Cl.

What is the InChIKey of [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?

The InChIKey is BPFACCDCPGIHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N7O3Si/c1-35-26(30)23-21(34-35)8-7-19(24(23)29)20-14-36(15-40-9-10-41(2,3)4)27-25(20)31-13-22(33-27)37-17-5-6-18(37)12-16(11-17)32-28(38)39/h7-8,13-14,16-18,32H,5-6,9-12,15H2,1-4H3,(H,38,39).

What are the key properties of [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?

[8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 616.63 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[7-(3,4-dichloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 175800374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).