tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate

C30H40FN7O4Si — CID 71279534

About tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate (PubChem CID 71279534) has the molecular formula C30H40FN7O4Si and a molecular weight of 609.78 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate
• PubChem CID: 71279534
• Molecular Formula: C30H40FN7O4Si
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.29
• IUPAC Name: tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate
• SMILES: Cn1nc(-c2cnc3c(n2)c(C(=O)NC2CC(NC(=O)OC(C)(C)C)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21
• InChI: InChI=1S/C30H40FN7O4Si/c1-30(2,3)42-29(40)34-20-13-19(14-20)33-28(39)22-16-38(17-41-10-11-43(5,6)7)27-26(22)35-23(15-32-27)25-21-9-8-18(31)12-24(21)37(4)36-25/h8-9,12,15-16,19-20H,10-11,13-14,17H2,1-7H3,(H,33,39)(H,34,40)
• InChIKey: MAUSVVDSNXFAPU-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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 tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate (CID 71279534) is tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate is Cn1nc(-c2cnc3c(n2)c(C(=O)NC2CC(NC(=O)OC(C)(C)C)C2)cn3COCC[Si](C)(C)C)c2ccc(F)cc21.

What is the InChIKey of tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate?

The InChIKey is MAUSVVDSNXFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O4Si/c1-30(2,3)42-29(40)34-20-13-19(14-20)33-28(39)22-16-38(17-41-10-11-43(5,6)7)27-26(22)35-23(15-32-27)25-21-9-8-18(31)12-24(21)37(4)36-25/h8-9,12,15-16,19-20H,10-11,13-14,17H2,1-7H3,(H,33,39)(H,34,40).

What are the key properties of tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate has a molecular weight of 609.78 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-(6-fluoro-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 71279534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).