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

C17H16ClFN6O2 — CID 137097897

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(NC3CCOC3)[nH]c12
InChIInChI=1S/C17H16ClFN6O2/c18-12-7-9(1-2-13(12)19)21-15(25-26)11-3-5-20-16-14(11)23-17(24-16)22-10-4-6-27-8-10/h1-3,5,7,10,26H,4,6,8H2,(H,21,25)(H2,20,22,23,24)
InChIKeyDDMPVZZKRGPFMB-UHFFFAOYSA-N
MW390.81 g/mol
LogP3.01
Rot. Bonds4

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097897) has the molecular formula C17H16ClFN6O2 and a molecular weight of 390.81 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID137097897
Molecular FormulaC17H16ClFN6O2
Molecular Weight390.81 g/mol
Exact Mass390.10
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(NC3CCOC3)[nH]c12
InChIInChI=1S/C17H16ClFN6O2/c18-12-7-9(1-2-13(12)19)21-15(25-26)11-3-5-20-16-14(11)23-17(24-16)22-10-4-6-27-8-10/h1-3,5,7,10,26H,4,6,8H2,(H,21,25)(H2,20,22,23,24)
InChIKeyDDMPVZZKRGPFMB-UHFFFAOYSA-N
XLogP3.01
TPSA107.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[(3R)-4-methylmorpholin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097559
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1,4-oxazepan-6-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122686608
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-[(1-oxothian-3-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 145190734
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-[(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514092
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-(pyrrolidin-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097821
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[[(3R)-1-(oxetan-3-yl)piperidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122686788
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
CID 122687035
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-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097897) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(NC3CCOC3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is DDMPVZZKRGPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O2/c18-12-7-9(1-2-13(12)19)21-15(25-26)11-3-5-20-16-14(11)23-17(24-16)22-10-4-6-27-8-10/h1-3,5,7,10,26H,4,6,8H2,(H,21,25)(H2,20,22,23,24).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 390.81 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 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-(oxolan-3-ylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).