3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid

C18H15FN2O3 — CID 59988430

IUPAC3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCO
InChIInChI=1S/C18H15FN2O3/c19-14-3-1-13(2-4-14)16-15(12-5-7-20-8-6-12)11-21(9-10-22)17(16)18(23)24/h1-8,11,22H,9-10H2,(H,23,24)
InChIKeyLAMMCESMDTUEMQ-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.05
Rot. Bonds5

About 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid

3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid (PubChem CID 59988430) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid
PubChem CID59988430
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCO
InChIInChI=1S/C18H15FN2O3/c19-14-3-1-13(2-4-14)16-15(12-5-7-20-8-6-12)11-21(9-10-22)17(16)18(23)24/h1-8,11,22H,9-10H2,(H,23,24)
InChIKeyLAMMCESMDTUEMQ-UHFFFAOYSA-N
XLogP3.05
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid (CID 59988430) is 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid is O=C(O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCO.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid?
The InChIKey is LAMMCESMDTUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c19-14-3-1-13(2-4-14)16-15(12-5-7-20-8-6-12)11-21(9-10-22)17(16)18(23)24/h1-8,11,22H,9-10H2,(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid?
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 59988430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).