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

C18H15ClFN7OS — CID 137097881

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CNCc3nccs3)[nH]c12
InChIInChI=1S/C18H15ClFN7OS/c19-12-7-10(1-2-13(12)20)24-17(27-28)11-3-4-23-18-16(11)25-14(26-18)8-21-9-15-22-5-6-29-15/h1-7,21,28H,8-9H2,(H,24,27)(H,23,25,26)
InChIKeyPYRVZFJGSUYMAW-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.55
Rot. Bonds6

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097881) has the molecular formula C18H15ClFN7OS and a molecular weight of 431.88 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID137097881
Molecular FormulaC18H15ClFN7OS
Molecular Weight431.88 g/mol
Exact Mass431.07
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CNCc3nccs3)[nH]c12
InChIInChI=1S/C18H15ClFN7OS/c19-12-7-10(1-2-13(12)20)24-17(27-28)11-3-4-23-18-16(11)25-14(26-18)8-21-9-15-22-5-6-29-15/h1-7,21,28H,8-9H2,(H,24,27)(H,23,25,26)
InChIKeyPYRVZFJGSUYMAW-UHFFFAOYSA-N
XLogP3.55
TPSA111.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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-[(methylsulfanylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514063
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-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097632
N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097610
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097821
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-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097786
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-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097874
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-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097881) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CNCc3nccs3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is PYRVZFJGSUYMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7OS/c19-12-7-10(1-2-13(12)20)24-17(27-28)11-3-4-23-18-16(11)25-14(26-18)8-21-9-15-22-5-6-29-15/h1-7,21,28H,8-9H2,(H,24,27)(H,23,25,26).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 431.88 g/mol, XLogP of 3.55, 6 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-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).