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

C17H17ClFN7O3 — CID 122704237

IUPAC3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid
SMILES[H]/N=C(/c1ccnc2nc(NCCCNC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN7O3/c18-11-8-9(2-3-12(11)19)26(29)14(20)10-4-7-21-15-13(10)24-16(25-15)22-5-1-6-23-17(27)28/h2-4,7-8,20,23,29H,1,5-6H2,(H,27,28)(H2,21,22,24,25)/b20-14-
InChIKeyUKKLGSCFEGSWBK-ZHZULCJRSA-N
MW421.82 g/mol
LogP3.04
Rot. Bonds7

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

3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid (PubChem CID 122704237) has the molecular formula C17H17ClFN7O3 and a molecular weight of 421.82 g/mol. Its IUPAC name is 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid
PubChem CID122704237
Molecular FormulaC17H17ClFN7O3
Molecular Weight421.82 g/mol
Exact Mass421.11
IUPAC Name3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid
SMILES[H]/N=C(/c1ccnc2nc(NCCCNC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN7O3/c18-11-8-9(2-3-12(11)19)26(29)14(20)10-4-7-21-15-13(10)24-16(25-15)22-5-1-6-23-17(27)28/h2-4,7-8,20,23,29H,1,5-6H2,(H,27,28)(H2,21,22,24,25)/b20-14-
InChIKeyUKKLGSCFEGSWBK-ZHZULCJRSA-N
XLogP3.04
TPSA150.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.82
LogP ≤ 53.04
H-Bond Donors ≤ 56
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

[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)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704611
2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid
CID 122704456
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-[(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
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)-N-hydroxy-2-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139503041
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)-7-fluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704255
N-(3-bromophenyl)-N-hydroxy-2-(2-methylsulfonylethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704591
2-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-chloro-4-fluorophenyl)-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704468

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid?
The IUPAC name of 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid (CID 122704237) is 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid?
The canonical SMILES for 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid is [H]/N=C(/c1ccnc2nc(NCCCNC(=O)O)[nH]c12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid?
The InChIKey is UKKLGSCFEGSWBK-ZHZULCJRSA-N. The full InChI is InChI=1S/C17H17ClFN7O3/c18-11-8-9(2-3-12(11)19)26(29)14(20)10-4-7-21-15-13(10)24-16(25-15)22-5-1-6-23-17(27)28/h2-4,7-8,20,23,29H,1,5-6H2,(H,27,28)(H2,21,22,24,25)/b20-14-.
What are the key properties of 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid?
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid has a molecular weight of 421.82 g/mol, XLogP of 3.04, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid is sourced from PubChem (CID 122704237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).