tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate

C30H30Cl2F3N3O5S — CID 67316350

About tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate

tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate (PubChem CID 67316350) has the molecular formula C30H30Cl2F3N3O5S and a molecular weight of 672.55 g/mol. Its IUPAC name is tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate
• PubChem CID: 67316350
• Molecular Formula: C30H30Cl2F3N3O5S
• Molecular Weight: 672.55 g/mol
• Exact Mass: 671.12
• IUPAC Name: tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCc5nn(S(=O)(=O)C(F)(F)F)cc54)C3=O)c(Cl)c2)cc1
• InChI: InChI=1S/C30H30Cl2F3N3O5S/c1-29(2,3)43-28(40)18-9-7-17(8-10-18)20-14-23(31)21(24(32)15-20)13-19-11-12-37(27(19)39)26-6-4-5-25-22(26)16-38(36-25)44(41,42)30(33,34)35/h7-10,14-16,19,26H,4-6,11-13H2,1-3H3
• InChIKey: MSBPMTDQQAVRRA-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.55
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate?

The IUPAC name of tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate (CID 67316350) is tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate.

What is the SMILES notation for tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate?

The canonical SMILES for tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCc5nn(S(=O)(=O)C(F)(F)F)cc54)C3=O)c(Cl)c2)cc1.

What is the InChIKey of tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate?

The InChIKey is MSBPMTDQQAVRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F3N3O5S/c1-29(2,3)43-28(40)18-9-7-17(8-10-18)20-14-23(31)21(24(32)15-20)13-19-11-12-37(27(19)39)26-6-4-5-25-22(26)16-38(36-25)44(41,42)30(33,34)35/h7-10,14-16,19,26H,4-6,11-13H2,1-3H3.

What are the key properties of tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate?

tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate has a molecular weight of 672.55 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3,5-dichloro-4-[[2-oxo-1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrrolidin-3-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67316350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).