5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C24H24F3N7O3 — CID 121436565

About 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436565) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121436565
• Molecular Formula: C24H24F3N7O3
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.19
• IUPAC Name: 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(C[C@H](C(F)F)n1cccn1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
• InChI: InChI=1S/C24H24F3N7O3/c25-16-2-4-17(5-3-16)34-22-18(13-30-34)23(36)32(15-28-22)14-24(37)6-10-31(11-7-24)20(35)12-19(21(26)27)33-9-1-8-29-33/h1-5,8-9,13,15,19,21,37H,6-7,10-12,14H2/t19-/m1/s1
• InChIKey: NYTMGUJYTBEOGY-LJQANCHMSA-N
• XLogP: 2.17
• TPSA: 111.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121436565) is 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

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

The canonical SMILES for 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(C[C@H](C(F)F)n1cccn1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.

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

The InChIKey is NYTMGUJYTBEOGY-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24F3N7O3/c25-16-2-4-17(5-3-16)34-22-18(13-30-34)23(36)32(15-28-22)14-24(37)6-10-31(11-7-24)20(35)12-19(21(26)27)33-9-1-8-29-33/h1-5,8-9,13,15,19,21,37H,6-7,10-12,14H2/t19-/m1/s1.

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

5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 515.50 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).