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

C20H23ClFN7O — CID 122704611

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILES[H]/N=C(/c1ccnc2nc(NCCCN(C)C3CC3)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClFN7O/c1-28(12-3-4-12)10-2-8-25-20-26-17-14(7-9-24-19(17)27-20)18(23)29(30)13-5-6-16(22)15(21)11-13/h5-7,9,11-12,23,30H,2-4,8,10H2,1H3,(H2,24,25,26,27)/b23-18-
InChIKeyDMHUFYCCVJMCII-NKFKGCMQSA-N
MW431.90 g/mol
LogP3.87
Rot. Bonds8

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

N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (PubChem CID 122704611) has the molecular formula C20H23ClFN7O and a molecular weight of 431.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
PubChem CID122704611
Molecular FormulaC20H23ClFN7O
Molecular Weight431.90 g/mol
Exact Mass431.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
SMILES[H]/N=C(/c1ccnc2nc(NCCCN(C)C3CC3)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClFN7O/c1-28(12-3-4-12)10-2-8-25-20-26-17-14(7-9-24-19(17)27-20)18(23)29(30)13-5-6-16(22)15(21)11-13/h5-7,9,11-12,23,30H,2-4,8,10H2,1H3,(H2,24,25,26,27)/b23-18-
InChIKeyDMHUFYCCVJMCII-NKFKGCMQSA-N
XLogP3.87
TPSA104.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.87
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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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-[(1-methylpiperidin-2-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 154501193
[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-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350
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-[hydroxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704493
N-(3-chloro-4-fluorophenyl)-7-fluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704255
N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
CID 122704516
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-chloro-4-fluorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclohexyl]amino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 140863093
N-(3-chloro-4-fluorophenyl)-2-[[(1S,3R)-3-(dimethylamino)cyclohexyl]amino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 154501215

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide (CID 122704611) is N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is [H]/N=C(/c1ccnc2nc(NCCCN(C)C3CC3)[nH]c12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
The InChIKey is DMHUFYCCVJMCII-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H23ClFN7O/c1-28(12-3-4-12)10-2-8-25-20-26-17-14(7-9-24-19(17)27-20)18(23)29(30)13-5-6-16(22)15(21)11-13/h5-7,9,11-12,23,30H,2-4,8,10H2,1H3,(H2,24,25,26,27)/b23-18-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide?
N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide has a molecular weight of 431.90 g/mol, XLogP of 3.87, 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)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide is sourced from PubChem (CID 122704611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).