N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide

C17H14FN5O — CID 122704437

IUPACN-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILES[H]/N=C(/c1ccnc2nc[nH]c12)N(O)c1ccc(F)c(C#CCC)c1
InChIInChI=1S/C17H14FN5O/c1-2-3-4-11-9-12(5-6-14(11)18)23(24)16(19)13-7-8-20-17-15(13)21-10-22-17/h5-10,19,24H,2H2,1H3,(H,20,21,22)/b19-16-
InChIKeyNKTICXCIDYEEGL-MNDPQUGUSA-N
MW323.33 g/mol
LogP3.08
Rot. Bonds2

About N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide

N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 122704437) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID122704437
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC NameN-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILES[H]/N=C(/c1ccnc2nc[nH]c12)N(O)c1ccc(F)c(C#CCC)c1
InChIInChI=1S/C17H14FN5O/c1-2-3-4-11-9-12(5-6-14(11)18)23(24)16(19)13-7-8-20-17-15(13)21-10-22-17/h5-10,19,24H,2H2,1H3,(H,20,21,22)/b19-16-
InChIKeyNKTICXCIDYEEGL-MNDPQUGUSA-N
XLogP3.08
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2,4-difluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704363
[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 122704305
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-[2-(sulfamoylamino)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704432
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350
N'-(4-fluoro-3-prop-1-ynylphenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097724
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704493
N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704611
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-methyl-1H-imidazo[4,5-b]pyridine-7-carbothioamide
CID 122686940
N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704411
N'-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097693

Frequently Asked Questions

What is the IUPAC name of N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 122704437) is N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is [H]/N=C(/c1ccnc2nc[nH]c12)N(O)c1ccc(F)c(C#CCC)c1.
What is the InChIKey of N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is NKTICXCIDYEEGL-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H14FN5O/c1-2-3-4-11-9-12(5-6-14(11)18)23(24)16(19)13-7-8-20-17-15(13)21-10-22-17/h5-10,19,24H,2H2,1H3,(H,20,21,22)/b19-16-.
What are the key properties of N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 323.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-but-1-ynyl-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 122704437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).