2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid

C15H14FN3O2 — CID 77094694

IUPAC2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H14FN3O2/c16-12-9-17-13(18-14(12)19-7-3-4-8-19)10-5-1-2-6-11(10)15(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,20,21)
InChIKeyFIOWVJCULQWAGE-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.58
Rot. Bonds3

About 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid

2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid (PubChem CID 77094694) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid
PubChem CID77094694
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1ncc(F)c(N2CCCC2)n1
InChIInChI=1S/C15H14FN3O2/c16-12-9-17-13(18-14(12)19-7-3-4-8-19)10-5-1-2-6-11(10)15(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,20,21)
InChIKeyFIOWVJCULQWAGE-UHFFFAOYSA-N
XLogP2.58
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid?
The IUPAC name of 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid (CID 77094694) is 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid.
What is the SMILES notation for 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid?
The canonical SMILES for 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid is O=C(O)c1ccccc1-c1ncc(F)c(N2CCCC2)n1.
What is the InChIKey of 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid?
The InChIKey is FIOWVJCULQWAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-12-9-17-13(18-14(12)19-7-3-4-8-19)10-5-1-2-6-11(10)15(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,20,21).
What are the key properties of 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid?
2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid has a molecular weight of 287.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)benzoic acid is sourced from PubChem (CID 77094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).