tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate

C33H34F3N7O6 — CID 154627624

About tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate (PubChem CID 154627624) has the molecular formula C33H34F3N7O6 and a molecular weight of 681.67 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate
• PubChem CID: 154627624
• Molecular Formula: C33H34F3N7O6
• Molecular Weight: 681.67 g/mol
• Exact Mass: 681.25
• IUPAC Name: tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate
• SMILES: CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3cnc4cc(C(=O)NCCOCCOC(F)(F)F)nn4c3)c(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C33H34F3N7O6/c1-19(44)26-17-42(18-30(45)49-32(3,4)5)28-11-24(23(10-25(26)28)21-13-38-20(2)39-14-21)22-15-40-29-12-27(41-43(29)16-22)31(46)37-6-7-47-8-9-48-33(34,35)36/h10-17H,6-9,18H2,1-5H3,(H,37,46)
• InChIKey: QTKPGNGMNYBPSA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 151.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate (CID 154627624) is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate is CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(-c3cnc4cc(C(=O)NCCOCCOC(F)(F)F)nn4c3)c(-c3cnc(C)nc3)cc12.

What is the InChIKey of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate?

The InChIKey is QTKPGNGMNYBPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O6/c1-19(44)26-17-42(18-30(45)49-32(3,4)5)28-11-24(23(10-25(26)28)21-13-38-20(2)39-14-21)22-15-40-29-12-27(41-43(29)16-22)31(46)37-6-7-47-8-9-48-33(34,35)36/h10-17H,6-9,18H2,1-5H3,(H,37,46).

What are the key properties of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate?

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate has a molecular weight of 681.67 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-6-[2-[2-[2-(trifluoromethoxy)ethoxy]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]indol-1-yl]acetate is sourced from PubChem (CID 154627624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).