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

C28H30F2N4O4S — CID 169134295

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

tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 169134295) has the molecular formula C28H30F2N4O4S and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 169134295
• Molecular Formula: C28H30F2N4O4S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.20
• IUPAC Name: tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)ncc2ccsc12
• InChI: InChI=1S/C28H30F2N4O4S/c1-16-14-34-19(15-33(16)27(35)38-28(2,3)4)12-21(32-34)25-24(26-17(13-31-25)6-9-39-26)23-20(30)10-18(29)11-22(23)37-8-7-36-5/h6,9-13,16H,7-8,14-15H2,1-5H3/t16-/m1/s1
• InChIKey: ANYFRBDUJGQYRU-MRXNPFEDSA-N
• XLogP: 6.27
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 169134295) is tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

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

The canonical SMILES for tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is COCCOc1cc(F)cc(F)c1-c1c(-c2cc3n(n2)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)ncc2ccsc12.

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

The InChIKey is ANYFRBDUJGQYRU-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H30F2N4O4S/c1-16-14-34-19(15-33(16)27(35)38-28(2,3)4)12-21(32-34)25-24(26-17(13-31-25)6-9-39-26)23-20(30)10-18(29)11-22(23)37-8-7-36-5/h6,9-13,16H,7-8,14-15H2,1-5H3/t16-/m1/s1.

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

tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 169134295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).