[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone

C23H25F3N4O — CID 98070980

About [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone

[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone (PubChem CID 98070980) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
• PubChem CID: 98070980
• Molecular Formula: C23H25F3N4O
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.20
• IUPAC Name: [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
• SMILES: Cc1cc2nc(C3CCN(C(=O)[C@H]4C[C@@H]5C=C[C@@H]4C54CC4)CC3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C23H25F3N4O/c1-13-10-20-27-18(12-19(23(24,25)26)30(20)28-13)14-4-8-29(9-5-14)21(31)16-11-15-2-3-17(16)22(15)6-7-22/h2-3,10,12,14-17H,4-9,11H2,1H3/t15-,16-,17-/m0/s1
• InChIKey: HIUHHVNALKGLEA-ULQDDVLXSA-N
• XLogP: 4.36
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?

The IUPAC name of [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone (CID 98070980) is [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone.

What is the SMILES notation for [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?

The canonical SMILES for [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone is Cc1cc2nc(C3CCN(C(=O)[C@H]4C[C@@H]5C=C[C@@H]4C54CC4)CC3)cc(C(F)(F)F)n2n1.

What is the InChIKey of [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?

The InChIKey is HIUHHVNALKGLEA-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-13-10-20-27-18(12-19(23(24,25)26)30(20)28-13)14-4-8-29(9-5-14)21(31)16-11-15-2-3-17(16)22(15)6-7-22/h2-3,10,12,14-17H,4-9,11H2,1H3/t15-,16-,17-/m0/s1.

What are the key properties of [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone?

[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone has a molecular weight of 430.47 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone is sourced from PubChem (CID 98070980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).