[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C22H16F4N4OS — CID 51548437

About [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 51548437) has the molecular formula C22H16F4N4OS and a molecular weight of 460.46 g/mol. Its IUPAC name is [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 51548437
• Molecular Formula: C22H16F4N4OS
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.10
• IUPAC Name: [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C22H16F4N4OS/c23-14-5-1-4-13(10-14)17-6-2-8-29(17)21(31)16-12-20-27-15(18-7-3-9-32-18)11-19(22(24,25)26)30(20)28-16/h1,3-5,7,9-12,17H,2,6,8H2/t17-/m1/s1
• InChIKey: VQJKLDZRZFWBBL-QGZVFWFLSA-N
• XLogP: 5.59
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 51548437) is [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCC[C@@H]1c1cccc(F)c1.

What is the InChIKey of [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is VQJKLDZRZFWBBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H16F4N4OS/c23-14-5-1-4-13(10-14)17-6-2-8-29(17)21(31)16-12-20-27-15(18-7-3-9-32-18)11-19(22(24,25)26)30(20)28-16/h1,3-5,7,9-12,17H,2,6,8H2/t17-/m1/s1.

What are the key properties of [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 460.46 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 51548437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).