2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide

C27H28ClFN6O — CID 122704468

About 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide

2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 122704468) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

• Compound Name: 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• PubChem CID: 122704468
• Molecular Formula: C27H28ClFN6O
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• SMILES: [H]/N=C(/c1ccnc2nc(CCN3CCC(Cc4ccccc4)CC3)[nH]c12)N(O)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H28ClFN6O/c28-22-17-20(6-7-23(22)29)35(36)26(30)21-8-12-31-27-25(21)32-24(33-27)11-15-34-13-9-19(10-14-34)16-18-4-2-1-3-5-18/h1-8,12,17,19,30,36H,9-11,13-16H2,(H,31,32,33)/b30-26-
• InChIKey: PVFDGCNOHKXLTK-BXVZCJGGSA-N
• XLogP: 5.47
• TPSA: 92.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 122704468) is 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is [H]/N=C(/c1ccnc2nc(CCN3CCC(Cc4ccccc4)CC3)[nH]c12)N(O)c1ccc(F)c(Cl)c1.

What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

The InChIKey is PVFDGCNOHKXLTK-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c28-22-17-20(6-7-23(22)29)35(36)26(30)21-8-12-31-27-25(21)32-24(33-27)11-15-34-13-9-19(10-14-34)16-18-4-2-1-3-5-18/h1-8,12,17,19,30,36H,9-11,13-16H2,(H,31,32,33)/b30-26-.

What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 507.01 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 122704468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).