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

C18H20ClFN6O2 — CID 137097632

IUPACN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESCOCCCNCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C18H20ClFN6O2/c1-28-8-2-6-21-10-15-24-16-12(5-7-22-18(16)25-15)17(26-27)23-11-3-4-14(20)13(19)9-11/h3-5,7,9,21,27H,2,6,8,10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyFBGBXUMIMPEBJJ-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.93
Rot. Bonds8

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

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 137097632) has the molecular formula C18H20ClFN6O2 and a molecular weight of 406.85 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID137097632
Molecular FormulaC18H20ClFN6O2
Molecular Weight406.85 g/mol
Exact Mass406.13
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILESCOCCCNCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C18H20ClFN6O2/c1-28-8-2-6-21-10-15-24-16-12(5-7-22-18(16)25-15)17(26-27)23-11-3-4-14(20)13(19)9-11/h3-5,7,9,21,27H,2,6,8,10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyFBGBXUMIMPEBJJ-UHFFFAOYSA-N
XLogP2.93
TPSA107.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 137097632) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is COCCCNCc1nc2nccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is FBGBXUMIMPEBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O2/c1-28-8-2-6-21-10-15-24-16-12(5-7-22-18(16)25-15)17(26-27)23-11-3-4-14(20)13(19)9-11/h3-5,7,9,21,27H,2,6,8,10H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 406.85 g/mol, XLogP of 2.93, 8 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-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 137097632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).