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

C20H15ClFN5O2 — CID 122704493

IUPACN-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILES[H]/N=C(/c1ccnc2nc(C(O)c3ccccc3)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClFN5O2/c21-14-10-12(6-7-15(14)22)27(29)18(23)13-8-9-24-19-16(13)25-20(26-19)17(28)11-4-2-1-3-5-11/h1-10,17,23,28-29H,(H,24,25,26)/b23-18-
InChIKeyAIJXRYDVRPWBRF-NKFKGCMQSA-N
MW411.82 g/mol
LogP4.05
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 122704493) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID122704493
Molecular FormulaC20H15ClFN5O2
Molecular Weight411.82 g/mol
Exact Mass411.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILES[H]/N=C(/c1ccnc2nc(C(O)c3ccccc3)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClFN5O2/c21-14-10-12(6-7-15(14)22)27(29)18(23)13-8-9-24-19-16(13)25-20(26-19)17(28)11-4-2-1-3-5-11/h1-10,17,23,28-29H,(H,24,25,26)/b23-18-
InChIKeyAIJXRYDVRPWBRF-NKFKGCMQSA-N
XLogP4.05
TPSA109.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.05
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

[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 122704305
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid
CID 122704237
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139503041
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350
2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704468
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(sulfamoylamino)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704432
N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704611
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-methylpiperidin-2-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 154501193
N-(3-chloro-4-fluorophenyl)-2-(1,2-dihydroxyethyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 122687472
N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704411
2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704506
N-(3-bromophenyl)-N-hydroxy-2-(methylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704520

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 122704493) is N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is [H]/N=C(/c1ccnc2nc(C(O)c3ccccc3)[nH]c12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is AIJXRYDVRPWBRF-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c21-14-10-12(6-7-15(14)22)27(29)18(23)13-8-9-24-19-16(13)25-20(26-19)17(28)11-4-2-1-3-5-11/h1-10,17,23,28-29H,(H,24,25,26)/b23-18-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 411.82 g/mol, XLogP of 4.05, 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-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 122704493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).