tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate

C24H26Cl2F3N3O6S — CID 86629993

IUPACtert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC[C@H]2N1CCC(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)C1=O
InChIInChI=1S/C24H26Cl2F3N3O6S/c1-23(2,3)37-22(34)32-12-16-19(30-32)5-4-6-20(16)31-8-7-13(21(31)33)9-15-17(25)10-14(11-18(15)26)38-39(35,36)24(27,28)29/h10-13,20H,4-9H2,1-3H3/t13?,20-/m1/s1
InChIKeyIORKCCHBDNQORF-LCNBYPMKSA-N
MW612.45 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 86629993) has the molecular formula C24H26Cl2F3N3O6S and a molecular weight of 612.45 g/mol. Its IUPAC name is tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID86629993
Molecular FormulaC24H26Cl2F3N3O6S
Molecular Weight612.45 g/mol
Exact Mass611.09
IUPAC Nametert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC[C@H]2N1CCC(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)C1=O
InChIInChI=1S/C24H26Cl2F3N3O6S/c1-23(2,3)37-22(34)32-12-16-19(30-32)5-4-6-20(16)31-8-7-13(21(31)33)9-15-17(25)10-14(11-18(15)26)38-39(35,36)24(27,28)29/h10-13,20H,4-9H2,1-3H3/t13?,20-/m1/s1
InChIKeyIORKCCHBDNQORF-LCNBYPMKSA-N
XLogP5.67
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 86629993) is tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC[C@H]2N1CCC(Cc2c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc2Cl)C1=O.
What is the InChIKey of tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is IORKCCHBDNQORF-LCNBYPMKSA-N. The full InChI is InChI=1S/C24H26Cl2F3N3O6S/c1-23(2,3)37-22(34)32-12-16-19(30-32)5-4-6-20(16)31-8-7-13(21(31)33)9-15-17(25)10-14(11-18(15)26)38-39(35,36)24(27,28)29/h10-13,20H,4-9H2,1-3H3/t13?,20-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 612.45 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[3-[[2,6-dichloro-4-(trifluoromethylsulfonyloxy)phenyl]methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 86629993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).