2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid

C19H17ClFN3O3 — CID 90407795

IUPAC2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCOCCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H17ClFN3O3/c1-27-8-2-7-24-11-23-17(16-10-13(19(25)26)5-6-22-16)18(24)12-3-4-14(20)15(21)9-12/h3-6,9-11H,2,7-8H2,1H3,(H,25,26)
InChIKeyYXQDIIPJDPYZJA-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.14
Rot. Bonds7

About 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid

2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407795) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407795
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCOCCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H17ClFN3O3/c1-27-8-2-7-24-11-23-17(16-10-13(19(25)26)5-6-22-16)18(24)12-3-4-14(20)15(21)9-12/h3-6,9-11H,2,7-8H2,1H3,(H,25,26)
InChIKeyYXQDIIPJDPYZJA-UHFFFAOYSA-N
XLogP4.14
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407795) is 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid is COCCCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is YXQDIIPJDPYZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c1-27-8-2-7-24-11-23-17(16-10-13(19(25)26)5-6-22-16)18(24)12-3-4-14(20)15(21)9-12/h3-6,9-11H,2,7-8H2,1H3,(H,25,26).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 389.81 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-1-(3-methoxypropyl)imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).