(2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid

C14H11BrFNO3 — CID 69082971

IUPAC(2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](c1cncc(Br)c1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C14H11BrFNO3/c15-10-5-9(6-17-7-10)12(14(19)20)13(18)8-1-3-11(16)4-2-8/h1-7,12-13,18H,(H,19,20)/t12-,13-/m1/s1
InChIKeySZYKGMZAVLLKHL-CHWSQXEVSA-N
MW340.15 g/mol
LogP2.88
Rot. Bonds4

About (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid

(2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid (PubChem CID 69082971) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
PubChem CID69082971
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name(2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](c1cncc(Br)c1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C14H11BrFNO3/c15-10-5-9(6-17-7-10)12(14(19)20)13(18)8-1-3-11(16)4-2-8/h1-7,12-13,18H,(H,19,20)/t12-,13-/m1/s1
InChIKeySZYKGMZAVLLKHL-CHWSQXEVSA-N
XLogP2.88
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid?
The IUPAC name of (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid (CID 69082971) is (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid is O=C(O)[C@H](c1cncc(Br)c1)[C@H](O)c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid?
The InChIKey is SZYKGMZAVLLKHL-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c15-10-5-9(6-17-7-10)12(14(19)20)13(18)8-1-3-11(16)4-2-8/h1-7,12-13,18H,(H,19,20)/t12-,13-/m1/s1.
What are the key properties of (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid?
(2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid has a molecular weight of 340.15 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(5-bromo-3-pyridinyl)-3-(4-fluorophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 69082971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).