6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C33H27F2N5O3S — CID 169136337

About 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 169136337) has the molecular formula C33H27F2N5O3S and a molecular weight of 611.67 g/mol. Its IUPAC name is 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 169136337
• Molecular Formula: C33H27F2N5O3S
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.18
• IUPAC Name: 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C=C(F)C(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCNC5=O)c4ccsc4c3-c3ccc(F)cc3OCC)cc2C1
• InChI: InChI=1S/C33H27F2N5O3S/c1-3-43-27-15-21(35)5-7-24(27)28-30(26-16-22-17-39(33(42)18(2)34)11-12-40(22)38-26)37-29(25-9-13-44-31(25)28)20-4-6-23-19(14-20)8-10-36-32(23)41/h4-7,9,13-16H,2-3,8,10-12,17H2,1H3,(H,36,41)
• InChIKey: RZTZVKFQLVUFRO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 169136337) is 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is C=C(F)C(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCNC5=O)c4ccsc4c3-c3ccc(F)cc3OCC)cc2C1.

What is the InChIKey of 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is RZTZVKFQLVUFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O3S/c1-3-43-27-15-21(35)5-7-24(27)28-30(26-16-22-17-39(33(42)18(2)34)11-12-40(22)38-26)37-29(25-9-13-44-31(25)28)20-4-6-23-19(14-20)8-10-36-32(23)41/h4-7,9,13-16H,2-3,8,10-12,17H2,1H3,(H,36,41).

What are the key properties of 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 611.67 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(2-ethoxy-4-fluorophenyl)-6-[5-(2-fluoroprop-2-enoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 169136337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).