7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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

C29H22F2N6O2S — CID 169134899

About 7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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 169134899) has the molecular formula C29H22F2N6O2S and a molecular weight of 556.60 g/mol. Its IUPAC name is 7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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: 169134899
• Molecular Formula: C29H22F2N6O2S
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.15
• IUPAC Name: 7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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)N1CCn2nc(-c3nc(-c4ccc5cnn(C)c(=O)c5c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1
• InChI: InChI=1S/C29H22F2N6O2S/c1-3-25(38)36-9-10-37-20(16-36)14-24(34-37)27-23(13-19(31)6-8-30)28-21(7-11-40-28)26(33-27)17-4-5-18-15-32-35(2)29(39)22(18)12-17/h3-8,11-15H,1,9-10,16H2,2H3/b8-6+,19-13?
• InChIKey: KFOVNFSPDRLABZ-ZWMNXFALSA-N
• XLogP: 5.40
• TPSA: 85.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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 169134899) is 7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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)N1CCn2nc(-c3nc(-c4ccc5cnn(C)c(=O)c5c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1.

What is the InChIKey of 7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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 KFOVNFSPDRLABZ-ZWMNXFALSA-N. The full InChI is InChI=1S/C29H22F2N6O2S/c1-3-25(38)36-9-10-37-20(16-36)14-24(34-37)27-23(13-19(31)6-8-30)28-21(7-11-40-28)26(33-27)17-4-5-18-15-32-35(2)29(39)22(18)12-17/h3-8,11-15H,1,9-10,16H2,2H3/b8-6+,19-13?.

What are the key properties of 7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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 556.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(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 169134899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).