[(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C21H21F3N4OS — CID 92583473

About [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

[(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 92583473) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 92583473
• Molecular Formula: C21H21F3N4OS
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.14
• IUPAC Name: [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: C[C@H]1C[C@H]1C(=O)N1CCCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C21H21F3N4OS/c1-12-9-13(12)20(29)27-7-3-2-5-16(27)14-11-19-25-15(17-6-4-8-30-17)10-18(21(22,23)24)28(19)26-14/h4,6,8,10-13,16H,2-3,5,7,9H2,1H3/t12-,13+,16+/m0/s1
• InChIKey: FSDMSBUNAOBSQO-WOSRLPQWSA-N
• XLogP: 5.19
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 92583473) is [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is C[C@H]1C[C@H]1C(=O)N1CCCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.

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

The InChIKey is FSDMSBUNAOBSQO-WOSRLPQWSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-12-9-13(12)20(29)27-7-3-2-5-16(27)14-11-19-25-15(17-6-4-8-30-17)10-18(21(22,23)24)28(19)26-14/h4,6,8,10-13,16H,2-3,5,7,9H2,1H3/t12-,13+,16+/m0/s1.

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

[(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 434.49 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-methylcyclopropyl]-[(2R)-2-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 92583473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).