tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C30H28F6N4O7S — CID 176703098

About tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 176703098) has the molecular formula C30H28F6N4O7S and a molecular weight of 702.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 176703098
• Molecular Formula: C30H28F6N4O7S
• Molecular Weight: 702.63 g/mol
• Exact Mass: 702.16
• IUPAC Name: tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)nc(OS(=O)(=O)C(F)(F)F)c2c(F)cccc12
• InChI: InChI=1S/C30H28F6N4O7S/c1-29(2,3)46-28(41)39-8-9-40-17(15-39)14-21(38-40)26-24(25-20(33)12-16(31)13-22(25)45-11-10-44-4)18-6-5-7-19(32)23(18)27(37-26)47-48(42,43)30(34,35)36/h5-7,12-14H,8-11,15H2,1-4H3
• InChIKey: OHGHQWMYQRJGRD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 122.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 176703098) is tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)CCN(C(=O)OC(C)(C)C)C3)nc(OS(=O)(=O)C(F)(F)F)c2c(F)cccc12.

What is the InChIKey of tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is OHGHQWMYQRJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N4O7S/c1-29(2,3)46-28(41)39-8-9-40-17(15-39)14-21(38-40)26-24(25-20(33)12-16(31)13-22(25)45-11-10-44-4)18-6-5-7-19(32)23(18)27(37-26)47-48(42,43)30(34,35)36/h5-7,12-14H,8-11,15H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 702.63 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-8-fluoro-1-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 176703098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).