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

C18H18ClFN6O — CID 137097821

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CC3CCCN3)[nH]c12
InChIInChI=1S/C18H18ClFN6O/c19-13-8-11(3-4-14(13)20)23-17(26-27)12-5-7-22-18-16(12)24-15(25-18)9-10-2-1-6-21-10/h3-5,7-8,10,21,27H,1-2,6,9H2,(H,23,26)(H,22,24,25)
InChIKeyJZOYNTUGHUWNAE-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.10
Rot. Bonds4

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097821) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID137097821
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CC3CCCN3)[nH]c12
InChIInChI=1S/C18H18ClFN6O/c19-13-8-11(3-4-14(13)20)23-17(26-27)12-5-7-22-18-16(12)24-15(25-18)9-10-2-1-6-21-10/h3-5,7-8,10,21,27H,1-2,6,9H2,(H,23,26)(H,22,24,25)
InChIKeyJZOYNTUGHUWNAE-UHFFFAOYSA-N
XLogP3.10
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.10
H-Bond Donors ≤ 54
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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Related Compounds

2-(aminomethyl)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097616
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(2-hydroxyethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097673
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(methylsulfanylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514063
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097786
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097823
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097632
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-methylpiperidin-2-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097644
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097760
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 145190734
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097897
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514092
methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate
CID 137146059

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097821) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CC3CCCN3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is JZOYNTUGHUWNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c19-13-8-11(3-4-14(13)20)23-17(26-27)12-5-7-22-18-16(12)24-15(25-18)9-10-2-1-6-21-10/h3-5,7-8,10,21,27H,1-2,6,9H2,(H,23,26)(H,22,24,25).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 388.83 g/mol, XLogP of 3.10, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).