2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C18H17FN4O2 — CID 90407164

IUPAC2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C18H17FN4O2/c19-15-3-1-13(2-4-15)10-20-7-8-23-11-17(22-12-23)16-9-14(18(24)25)5-6-21-16/h1-6,9,11-12,20H,7-8,10H2,(H,24,25)
InChIKeyAVCRDDXMLCGJOG-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.57
Rot. Bonds7

About 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407164) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407164
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C18H17FN4O2/c19-15-3-1-13(2-4-15)10-20-7-8-23-11-17(22-12-23)16-9-14(18(24)25)5-6-21-16/h1-6,9,11-12,20H,7-8,10H2,(H,24,25)
InChIKeyAVCRDDXMLCGJOG-UHFFFAOYSA-N
XLogP2.57
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407164) is 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCNCc3ccc(F)cc3)cn2)c1.
What is the InChIKey of 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is AVCRDDXMLCGJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-15-3-1-13(2-4-15)10-20-7-8-23-11-17(22-12-23)16-9-14(18(24)25)5-6-21-16/h1-6,9,11-12,20H,7-8,10H2,(H,24,25).
What are the key properties of 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 340.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-fluorophenyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).