7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one

C36H34F2N6O4S — CID 174099891

About 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one

7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one (PubChem CID 174099891) has the molecular formula C36H34F2N6O4S and a molecular weight of 684.77 g/mol. Its IUPAC name is 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one.

Molecular Properties

• Compound Name: 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one
• PubChem CID: 174099891
• Molecular Formula: C36H34F2N6O4S
• Molecular Weight: 684.77 g/mol
• Exact Mass: 684.23
• IUPAC Name: 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one
• SMILES: C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5cnn(C)c(=O)c5c4)c4ccsc4c3C(/C(=C\C)OCCOC)=C(F)/C=C/F)nn2C[C@H]1C
• InChI: InChI=1S/C36H34F2N6O4S/c1-6-29(48-14-13-47-5)31(27(38)10-12-37)32-34(28-17-24-20-43(30(45)7-2)21(3)19-44(24)41-28)40-33(25-11-15-49-35(25)32)22-8-9-23-18-39-42(4)36(46)26(23)16-22/h6-12,15-18,21H,2,13-14,19-20H2,1,3-5H3/b12-10+,29-6+,31-27-/t21-/m1/s1
• InChIKey: MOOJXDHDSTWTHH-ZMQJQNDYSA-N
• XLogP: 6.72
• TPSA: 104.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.77
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one?

The IUPAC name of 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one (CID 174099891) is 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one.

What is the SMILES notation for 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one?

The canonical SMILES for 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one is C=CC(=O)N1Cc2cc(-c3nc(-c4ccc5cnn(C)c(=O)c5c4)c4ccsc4c3C(/C(=C\C)OCCOC)=C(F)/C=C/F)nn2C[C@H]1C.

What is the InChIKey of 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one?

The InChIKey is MOOJXDHDSTWTHH-ZMQJQNDYSA-N. The full InChI is InChI=1S/C36H34F2N6O4S/c1-6-29(48-14-13-47-5)31(27(38)10-12-37)32-34(28-17-24-20-43(30(45)7-2)21(3)19-44(24)41-28)40-33(25-11-15-49-35(25)32)22-8-9-23-18-39-42(4)36(46)26(23)16-22/h6-12,15-18,21H,2,13-14,19-20H2,1,3-5H3/b12-10+,29-6+,31-27-/t21-/m1/s1.

What are the key properties of 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one?

7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one has a molecular weight of 684.77 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-[(1E,3E,5E)-1,3-difluoro-5-(2-methoxyethoxy)hepta-1,3,5-trien-4-yl]-6-[(6R)-6-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one is sourced from PubChem (CID 174099891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).