[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid

C14H10ClFN6O3 — CID 122704305

IUPAC[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
SMILES[H]/N=C(/c1ccnc2nc(NC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN6O3/c15-8-5-6(1-2-9(8)16)22(25)11(17)7-3-4-18-12-10(7)19-13(20-12)21-14(23)24/h1-5,17,25H,(H,23,24)(H2,18,19,20,21)/b17-11-
InChIKeyRQEBILZPYMVISY-BOPFTXTBSA-N
MW364.72 g/mol
LogP3.06
Rot. Bonds3

About [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid

[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid (PubChem CID 122704305) has the molecular formula C14H10ClFN6O3 and a molecular weight of 364.72 g/mol. Its IUPAC name is [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
PubChem CID122704305
Molecular FormulaC14H10ClFN6O3
Molecular Weight364.72 g/mol
Exact Mass364.05
IUPAC Name[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
SMILES[H]/N=C(/c1ccnc2nc(NC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN6O3/c15-8-5-6(1-2-9(8)16)22(25)11(17)7-3-4-18-12-10(7)19-13(20-12)21-14(23)24/h1-5,17,25H,(H,23,24)(H2,18,19,20,21)/b17-11-
InChIKeyRQEBILZPYMVISY-BOPFTXTBSA-N
XLogP3.06
TPSA138.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.72
LogP ≤ 53.06
H-Bond Donors ≤ 55
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

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-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350
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
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-[(1-methylpiperidin-2-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 154501193
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(sulfamoylamino)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704432
2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid
CID 122704456
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-bromophenyl)-N-hydroxy-2-(methylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704520
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide
CID 122704271
N-(3-chloro-4-fluorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclohexyl]amino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 140863093

Frequently Asked Questions

What is the IUPAC name of [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The IUPAC name of [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid (CID 122704305) is [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid.
What is the SMILES notation for [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The canonical SMILES for [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid is [H]/N=C(/c1ccnc2nc(NC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
The InChIKey is RQEBILZPYMVISY-BOPFTXTBSA-N. The full InChI is InChI=1S/C14H10ClFN6O3/c15-8-5-6(1-2-9(8)16)22(25)11(17)7-3-4-18-12-10(7)19-13(20-12)21-14(23)24/h1-5,17,25H,(H,23,24)(H2,18,19,20,21)/b17-11-.
What are the key properties of [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid?
[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid has a molecular weight of 364.72 g/mol, XLogP of 3.06, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 122704305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).