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

C22H23FN4O2 — CID 126644172

IUPAC2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(NCCn1cnc(-c2cc(C(=O)O)ccn2)c1)(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C22H23FN4O2/c1-22(16-2-3-16,17-4-6-18(23)7-5-17)26-10-11-27-13-20(25-14-27)19-12-15(21(28)29)8-9-24-19/h4-9,12-14,16,26H,2-3,10-11H2,1H3,(H,28,29)
InChIKeyRFJASHFAJJZYHP-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.70
Rot. Bonds8

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

2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 126644172) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID126644172
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(NCCn1cnc(-c2cc(C(=O)O)ccn2)c1)(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C22H23FN4O2/c1-22(16-2-3-16,17-4-6-18(23)7-5-17)26-10-11-27-13-20(25-14-27)19-12-15(21(28)29)8-9-24-19/h4-9,12-14,16,26H,2-3,10-11H2,1H3,(H,28,29)
InChIKeyRFJASHFAJJZYHP-UHFFFAOYSA-N
XLogP3.70
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 126644172) is 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is CC(NCCn1cnc(-c2cc(C(=O)O)ccn2)c1)(c1ccc(F)cc1)C1CC1.
What is the InChIKey of 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is RFJASHFAJJZYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-22(16-2-3-16,17-4-6-18(23)7-5-17)26-10-11-27-13-20(25-14-27)19-12-15(21(28)29)8-9-24-19/h4-9,12-14,16,26H,2-3,10-11H2,1H3,(H,28,29).
What are the key properties of 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126644172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).