1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C27H25F4N5O4 — CID 121436194

About 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436194) has the molecular formula C27H25F4N5O4 and a molecular weight of 559.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121436194
• Molecular Formula: C27H25F4N5O4
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(O)(c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H25F4N5O4/c1-25(39,27(29,30)31)18-4-2-17(3-5-18)23(37)34-12-10-26(40,11-13-34)15-35-16-32-22-21(24(35)38)14-33-36(22)20-8-6-19(28)7-9-20/h2-9,14,16,39-40H,10-13,15H2,1H3
• InChIKey: YBASNYCEOLUSOT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 113.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436194) is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(O)(c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)cc1)C(F)(F)F.

What is the InChIKey of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is YBASNYCEOLUSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O4/c1-25(39,27(29,30)31)18-4-2-17(3-5-18)23(37)34-12-10-26(40,11-13-34)15-35-16-32-22-21(24(35)38)14-33-36(22)20-8-6-19(28)7-9-20/h2-9,14,16,39-40H,10-13,15H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 559.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).