N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide

C18H20ClFN6O3 — CID 137097874

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097874) has the molecular formula C18H20ClFN6O3 and a molecular weight of 422.85 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• PubChem CID: 137097874
• Molecular Formula: C18H20ClFN6O3
• Molecular Weight: 422.85 g/mol
• Exact Mass: 422.13
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• SMILES: COCCOCCNc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
• InChI: InChI=1S/C18H20ClFN6O3/c1-28-8-9-29-7-6-22-18-24-15-12(4-5-21-17(15)25-18)16(26-27)23-11-2-3-14(20)13(19)10-11/h2-5,10,27H,6-9H2,1H3,(H,23,26)(H2,21,22,24,25)
• InChIKey: NKIBNNOBFVBQPA-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 116.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.85
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097874) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

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

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is COCCOCCNc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.

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

The InChIKey is NKIBNNOBFVBQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O3/c1-28-8-9-29-7-6-22-18-24-15-12(4-5-21-17(15)25-18)16(26-27)23-11-2-3-14(20)13(19)10-11/h2-5,10,27H,6-9H2,1H3,(H,23,26)(H2,21,22,24,25).

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 422.85 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).