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

C19H22ClFN6O — CID 137097610

IUPACN'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESCCN(CC)CCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C19H22ClFN6O/c1-3-27(4-2)10-8-16-24-17-13(7-9-22-19(17)25-16)18(26-28)23-12-5-6-15(21)14(20)11-12/h5-7,9,11,28H,3-4,8,10H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyFSBHCJZAQITAOG-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.69
Rot. Bonds7

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

N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097610) has the molecular formula C19H22ClFN6O and a molecular weight of 404.88 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID137097610
Molecular FormulaC19H22ClFN6O
Molecular Weight404.88 g/mol
Exact Mass404.15
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESCCN(CC)CCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C19H22ClFN6O/c1-3-27(4-2)10-8-16-24-17-13(7-9-22-19(17)25-16)18(26-28)23-12-5-6-15(21)14(20)11-12/h5-7,9,11,28H,3-4,8,10H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyFSBHCJZAQITAOG-UHFFFAOYSA-N
XLogP3.69
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097610) is N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is CCN(CC)CCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is FSBHCJZAQITAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN6O/c1-3-27(4-2)10-8-16-24-17-13(7-9-22-19(17)25-16)18(26-28)23-12-5-6-15(21)14(20)11-12/h5-7,9,11,28H,3-4,8,10H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 404.88 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).