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

C17H18ClFN6O2 — CID 137097823

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESOCCCNCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C17H18ClFN6O2/c18-12-8-10(2-3-13(12)19)22-16(25-27)11-4-6-21-17-15(11)23-14(24-17)9-20-5-1-7-26/h2-4,6,8,20,26-27H,1,5,7,9H2,(H,22,25)(H,21,23,24)
InChIKeyZPXLODYDPIPZGA-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.28
Rot. Bonds7

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097823) has the molecular formula C17H18ClFN6O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID137097823
Molecular FormulaC17H18ClFN6O2
Molecular Weight392.82 g/mol
Exact Mass392.12
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESOCCCNCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C17H18ClFN6O2/c18-12-8-10(2-3-13(12)19)22-16(25-27)11-4-6-21-17-15(11)23-14(24-17)9-20-5-1-7-26/h2-4,6,8,20,26-27H,1,5,7,9H2,(H,22,25)(H,21,23,24)
InChIKeyZPXLODYDPIPZGA-UHFFFAOYSA-N
XLogP2.28
TPSA118.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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-(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-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097881
2-(aminomethyl)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097616
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-[[3-methoxypropyl(methyl)amino]methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097760
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-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097786
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
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

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097823) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is OCCCNCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is ZPXLODYDPIPZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O2/c18-12-8-10(2-3-13(12)19)22-16(25-27)11-4-6-21-17-15(11)23-14(24-17)9-20-5-1-7-26/h2-4,6,8,20,26-27H,1,5,7,9H2,(H,22,25)(H,21,23,24).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 392.82 g/mol, XLogP of 2.28, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).