tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C30H31F5N4O7S2 — CID 169134951

About tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 169134951) has the molecular formula C30H31F5N4O7S2 and a molecular weight of 718.72 g/mol. Its IUPAC name is tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 169134951
• Molecular Formula: C30H31F5N4O7S2
• Molecular Weight: 718.72 g/mol
• Exact Mass: 718.16
• IUPAC Name: tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C(C)CN(C(=O)OC(C)(C)C)C3C)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12
• InChI: InChI=1S/C30H31F5N4O7S2/c1-15-14-38(28(40)45-29(3,4)5)16(2)21-13-20(37-39(15)21)25-24(23-19(32)11-17(31)12-22(23)44-9-8-43-6)26-18(7-10-47-26)27(36-25)46-48(41,42)30(33,34)35/h7,10-13,15-16H,8-9,14H2,1-6H3
• InChIKey: IFMXDPUSFRURFX-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 122.08 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.72
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 169134951) is tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

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

The canonical SMILES for tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C(C)CN(C(=O)OC(C)(C)C)C3C)nc(OS(=O)(=O)C(F)(F)F)c2ccsc12.

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

The InChIKey is IFMXDPUSFRURFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5N4O7S2/c1-15-14-38(28(40)45-29(3,4)5)16(2)21-13-20(37-39(15)21)25-24(23-19(32)11-17(31)12-22(23)44-9-8-43-6)26-18(7-10-47-26)27(36-25)46-48(41,42)30(33,34)35/h7,10-13,15-16H,8-9,14H2,1-6H3.

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

tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 718.72 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(trifluoromethylsulfonyloxy)thieno[3,2-c]pyridin-6-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 169134951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).