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

C20H21ClF3N7O — CID 137097832

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

N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097832) has the molecular formula C20H21ClF3N7O and a molecular weight of 467.88 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• PubChem CID: 137097832
• Molecular Formula: C20H21ClF3N7O
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.14
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
• SMILES: ON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(NCCN3CCC(F)(F)CC3)[nH]c12
• InChI: InChI=1S/C20H21ClF3N7O/c21-14-11-12(1-2-15(14)22)27-17(30-32)13-3-6-25-18-16(13)28-19(29-18)26-7-10-31-8-4-20(23,24)5-9-31/h1-3,6,11,32H,4-5,7-10H2,(H,27,30)(H2,25,26,28,29)
• InChIKey: DTZKWBCJFVTSCB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 101.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097832) is N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

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

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(NCCN3CCC(F)(F)CC3)[nH]c12.

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

The InChIKey is DTZKWBCJFVTSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7O/c21-14-11-12(1-2-15(14)22)27-17(30-32)13-3-6-25-18-16(13)28-19(29-18)26-7-10-31-8-4-20(23,24)5-9-31/h1-3,6,11,32H,4-5,7-10H2,(H,27,30)(H2,25,26,28,29).

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

N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 467.88 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).