tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C34H50N4O4Si — CID 58425559

About tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 58425559) has the molecular formula C34H50N4O4Si and a molecular weight of 606.88 g/mol. Its IUPAC name is tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 58425559
• Molecular Formula: C34H50N4O4Si
• Molecular Weight: 606.88 g/mol
• Exact Mass: 606.36
• IUPAC Name: tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CCCC(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C(C)C)c3)cc12)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C34H50N4O4Si/c1-13-14-28(42-43(23(4)5,24(6)7)25(8)9)15-16-31(39)30-21-37(33(40)41-34(10,11)12)32-29(30)17-26(18-35-32)27-19-36-38(20-27)22(2)3/h17-25,28H,13-14H2,1-12H3
• InChIKey: MMGZERINBCRKFE-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.88
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 58425559) is tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CCCC(C#CC(=O)c1cn(C(=O)OC(C)(C)C)c2ncc(-c3cnn(C(C)C)c3)cc12)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is MMGZERINBCRKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O4Si/c1-13-14-28(42-43(23(4)5,24(6)7)25(8)9)15-16-31(39)30-21-37(33(40)41-34(10,11)12)32-29(30)17-26(18-35-32)27-19-36-38(20-27)22(2)3/h17-25,28H,13-14H2,1-12H3.

What are the key properties of tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 606.88 g/mol, XLogP of 8.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(1-propan-2-ylpyrazol-4-yl)-3-[4-tri(propan-2-yl)silyloxyhept-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 58425559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).