N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C24H28ClFN6O2 — CID 87751067

About N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 87751067) has the molecular formula C24H28ClFN6O2 and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 87751067
• Molecular Formula: C24H28ClFN6O2
• Molecular Weight: 486.98 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCC(=NO)CC1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C24H28ClFN6O2/c1-3-21(17-10-5-14(25)11-20(17)26)30-24(33)19-12-27-23-18(13-28-32(23)4-2)22(19)29-15-6-8-16(31-34)9-7-15/h5,10-13,15,21,34H,3-4,6-9H2,1-2H3,(H,27,29)(H,30,33)/b31-16-
• InChIKey: PRRIYDOHEIGYDT-ACXHZZMFSA-N
• XLogP: 5.31
• TPSA: 104.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 87751067) is N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCC(=NO)CC1)c1ccc(Cl)cc1F.

What is the InChIKey of N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is PRRIYDOHEIGYDT-ACXHZZMFSA-N. The full InChI is InChI=1S/C24H28ClFN6O2/c1-3-21(17-10-5-14(25)11-20(17)26)30-24(33)19-12-27-23-18(13-28-32(23)4-2)22(19)29-15-6-8-16(31-34)9-7-15/h5,10-13,15,21,34H,3-4,6-9H2,1-2H3,(H,27,29)(H,30,33)/b31-16-.

What are the key properties of N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chloro-2-fluorophenyl)propyl]-1-ethyl-4-[(4-hydroxyiminocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 87751067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).