tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

C27H26F2N8O4 — CID 162722242

About tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 162722242) has the molecular formula C27H26F2N8O4 and a molecular weight of 564.55 g/mol. Its IUPAC name is tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 162722242
• Molecular Formula: C27H26F2N8O4
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.20
• IUPAC Name: tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(C1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc12
• InChI: InChI=1S/C27H26F2N8O4/c1-26(2,3)41-25(39)36-9-8-27(14-36)18-10-15(5-7-19(18)31-24(27)38)20-13-37(35-32-20)12-17-6-4-16(11-30-17)22-33-34-23(40-22)21(28)29/h4-7,10-11,13,21H,8-9,12,14H2,1-3H3,(H,31,38)
• InChIKey: XPKIHUSBLIZAJW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 141.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 162722242) is tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc12.

What is the InChIKey of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is XPKIHUSBLIZAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O4/c1-26(2,3)41-25(39)36-9-8-27(14-36)18-10-15(5-7-19(18)31-24(27)38)20-13-37(35-32-20)12-17-6-4-16(11-30-17)22-33-34-23(40-22)21(28)29/h4-7,10-11,13,21H,8-9,12,14H2,1-3H3,(H,31,38).

What are the key properties of tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate?

tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 564.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 162722242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).