[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C24H18F6N6O — CID 17020675

About [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 17020675) has the molecular formula C24H18F6N6O and a molecular weight of 520.44 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 17020675
• Molecular Formula: C24H18F6N6O
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.14
• IUPAC Name: [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• SMILES: O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C24H18F6N6O/c25-16-6-4-15(5-7-16)17-13-19(23(26,27)24(28,29)30)36-21(32-17)14-18(33-36)22(37)35-11-9-34(10-12-35)20-3-1-2-8-31-20/h1-8,13-14H,9-12H2
• InChIKey: VMMSMDBCWUDATJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 17020675) is [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1.

What is the InChIKey of [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The InChIKey is VMMSMDBCWUDATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N6O/c25-16-6-4-15(5-7-16)17-13-19(23(26,27)24(28,29)30)36-21(32-17)14-18(33-36)22(37)35-11-9-34(10-12-35)20-3-1-2-8-31-20/h1-8,13-14H,9-12H2.

What are the key properties of [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 520.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 17020675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).