5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

C26H28F3N7O3 — CID 155539687

About 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 155539687) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 155539687
• Molecular Formula: C26H28F3N7O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1ccn([C@@H](CC(=O)N2CCC(O)(Cn3cnc4c(cnn4Cc4ccc(F)cc4)c3=O)CC2)C(F)F)n1
• InChI: InChI=1S/C26H28F3N7O3/c1-17-6-9-35(32-17)21(23(28)29)12-22(37)33-10-7-26(39,8-11-33)15-34-16-30-24-20(25(34)38)13-31-36(24)14-18-2-4-19(27)5-3-18/h2-6,9,13,16,21,23,39H,7-8,10-12,14-15H2,1H3/t21-/m0/s1
• InChIKey: PTSKLBFLMNNWHX-NRFANRHFSA-N
• XLogP: 2.54
• TPSA: 111.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 155539687) is 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccn([C@@H](CC(=O)N2CCC(O)(Cn3cnc4c(cnn4Cc4ccc(F)cc4)c3=O)CC2)C(F)F)n1.

What is the InChIKey of 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is PTSKLBFLMNNWHX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-17-6-9-35(32-17)21(23(28)29)12-22(37)33-10-7-26(39,8-11-33)15-34-16-30-24-20(25(34)38)13-31-36(24)14-18-2-4-19(27)5-3-18/h2-6,9,13,16,21,23,39H,7-8,10-12,14-15H2,1H3/t21-/m0/s1.

What are the key properties of 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 543.55 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 155539687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).