5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C26H17F7N6O — CID 19411368

About 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19411368) has the molecular formula C26H17F7N6O and a molecular weight of 562.45 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19411368
• Molecular Formula: C26H17F7N6O
• Molecular Weight: 562.45 g/mol
• Exact Mass: 562.14
• IUPAC Name: 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)nn1Cc1ccccc1F
• InChI: InChI=1S/C26H17F7N6O/c1-14-10-22(37-38(14)13-16-4-2-3-5-18(16)28)35-24(40)20-12-23-34-19(15-6-8-17(27)9-7-15)11-21(39(23)36-20)25(29,30)26(31,32)33/h2-12H,13H2,1H3,(H,35,37,40)
• InChIKey: LQNIIUMVEVDZDW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19411368) is 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)nn1Cc1ccccc1F.

What is the InChIKey of 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is LQNIIUMVEVDZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F7N6O/c1-14-10-22(37-38(14)13-16-4-2-3-5-18(16)28)35-24(40)20-12-23-34-19(15-6-8-17(27)9-7-15)11-21(39(23)36-20)25(29,30)26(31,32)33/h2-12H,13H2,1H3,(H,35,37,40).

What are the key properties of 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 562.45 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19411368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).