3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide

C25H24ClFN6O4 — CID 162656069

About 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide

3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 162656069) has the molecular formula C25H24ClFN6O4 and a molecular weight of 526.96 g/mol. Its IUPAC name is 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide
• PubChem CID: 162656069
• Molecular Formula: C25H24ClFN6O4
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.15
• IUPAC Name: 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide
• SMILES: O=C(NO)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
• InChI: InChI=1S/C25H24ClFN6O4/c26-21-11-16(23(34)30-37)1-2-17(21)13-31-9-7-25(36,8-10-31)14-32-15-28-22-20(24(32)35)12-29-33(22)19-5-3-18(27)4-6-19/h1-6,11-12,15,36-37H,7-10,13-14H2,(H,30,34)
• InChIKey: PEUHQJXQPLEHBZ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 125.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide?

The IUPAC name of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide (CID 162656069) is 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide.

What is the SMILES notation for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide?

The canonical SMILES for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide?

The InChIKey is PEUHQJXQPLEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O4/c26-21-11-16(23(34)30-37)1-2-17(21)13-31-9-7-25(36,8-10-31)14-32-15-28-22-20(24(32)35)12-29-33(22)19-5-3-18(27)4-6-19/h1-6,11-12,15,36-37H,7-10,13-14H2,(H,30,34).

What are the key properties of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide?

3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 526.96 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 162656069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).