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

C19H20ClFN6O2 — CID 137097786

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CCN3CCC(O)C3)[nH]c12
InChIInChI=1S/C19H20ClFN6O2/c20-14-9-11(1-2-15(14)21)23-18(26-29)13-3-6-22-19-17(13)24-16(25-19)5-8-27-7-4-12(28)10-27/h1-3,6,9,12,28-29H,4-5,7-8,10H2,(H,23,26)(H,22,24,25)
InChIKeyICYBLOSRNUDCHR-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.42
Rot. Bonds5

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097786) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID137097786
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CCN3CCC(O)C3)[nH]c12
InChIInChI=1S/C19H20ClFN6O2/c20-14-9-11(1-2-15(14)21)23-18(26-29)13-3-6-22-19-17(13)24-16(25-19)5-8-27-7-4-12(28)10-27/h1-3,6,9,12,28-29H,4-5,7-8,10H2,(H,23,26)(H,22,24,25)
InChIKeyICYBLOSRNUDCHR-UHFFFAOYSA-N
XLogP2.42
TPSA109.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.42
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-(2-hydroxyethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097673
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-[(methylsulfanylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514063
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-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097823
N'-(3-chloro-4-fluorophenyl)-2-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097832
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1,3-thiazol-2-ylmethylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097881
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-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097632
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-[[(3R)-4-methylmorpholin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097559

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097786) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1ccnc2nc(CCN3CCC(O)C3)[nH]c12.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is ICYBLOSRNUDCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c20-14-9-11(1-2-15(14)21)23-18(26-29)13-3-6-22-19-17(13)24-16(25-19)5-8-27-7-4-12(28)10-27/h1-3,6,9,12,28-29H,4-5,7-8,10H2,(H,23,26)(H,22,24,25).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 418.86 g/mol, XLogP of 2.42, 5 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-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).