[7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C35H35FN4O3S — CID 142600119

About [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142600119) has the molecular formula C35H35FN4O3S and a molecular weight of 610.76 g/mol. Its IUPAC name is [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 142600119
• Molecular Formula: C35H35FN4O3S
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.24
• IUPAC Name: [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(C=C4CCC5(CC4)CS(=O)(=O)C5)cc3F)cc2n1
• InChI: InChI=1S/C35H35FN4O3S/c1-22-27-5-3-2-4-25(27)12-15-39(22)34(41)31-18-32(26-7-8-26)40-33(37-31)19-30(38-40)28-9-6-24(17-29(28)36)16-23-10-13-35(14-11-23)20-44(42,43)21-35/h2-6,9,16-19,22,26H,7-8,10-15,20-21H2,1H3/t22-/m1/s1
• InChIKey: YQBIZYVKTDOVLB-JOCHJYFZSA-N
• XLogP: 6.54
• TPSA: 84.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142600119) is [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(C=C4CCC5(CC4)CS(=O)(=O)C5)cc3F)cc2n1.

What is the InChIKey of [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is YQBIZYVKTDOVLB-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H35FN4O3S/c1-22-27-5-3-2-4-25(27)12-15-39(22)34(41)31-18-32(26-7-8-26)40-33(37-31)19-30(38-40)28-9-6-24(17-29(28)36)16-23-10-13-35(14-11-23)20-44(42,43)21-35/h2-6,9,16-19,22,26H,7-8,10-15,20-21H2,1H3/t22-/m1/s1.

What are the key properties of [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 610.76 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-cyclopropyl-2-[4-[(2,2-dioxo-2λ6-thiaspiro[3.5]nonan-7-ylidene)methyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142600119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).