1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C27H21F3N6O2S — CID 169135709

About 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 169135709) has the molecular formula C27H21F3N6O2S and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 169135709
• Molecular Formula: C27H21F3N6O2S
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.14
• IUPAC Name: 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OC(F)F)cc2C1
• InChI: InChI=1S/C27H21F3N6O2S/c1-3-22(37)35-7-8-36-17(14-35)11-20(33-36)25-23(18-5-4-16(28)10-21(18)38-27(29)30)26-19(6-9-39-26)24(32-25)15-12-31-34(2)13-15/h3-6,9-13,27H,1,7-8,14H2,2H3
• InChIKey: LVBAOPKQEDBDED-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 169135709) is 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4cnn(C)c4)c4ccsc4c3-c3ccc(F)cc3OC(F)F)cc2C1.

What is the InChIKey of 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is LVBAOPKQEDBDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2S/c1-3-22(37)35-7-8-36-17(14-35)11-20(33-36)25-23(18-5-4-16(28)10-21(18)38-27(29)30)26-19(6-9-39-26)24(32-25)15-12-31-34(2)13-15/h3-6,9-13,27H,1,7-8,14H2,2H3.

What are the key properties of 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 550.57 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169135709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).