2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid

C18H14BrFN2O3 — CID 163871319

IUPAC2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Br)cn1
InChIInChI=1S/C18H14BrFN2O3/c1-18(2,17(23)24)13-8-5-11(9-21-13)14-15(19)25-16(22-14)10-3-6-12(20)7-4-10/h3-9H,1-2H3,(H,23,24)
InChIKeyPLAYEYAZYCMJCY-UHFFFAOYSA-N
MW405.22 g/mol
LogP4.67
Rot. Bonds4

About 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid

2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid (PubChem CID 163871319) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid
PubChem CID163871319
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Name2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Br)cn1
InChIInChI=1S/C18H14BrFN2O3/c1-18(2,17(23)24)13-8-5-11(9-21-13)14-15(19)25-16(22-14)10-3-6-12(20)7-4-10/h3-9H,1-2H3,(H,23,24)
InChIKeyPLAYEYAZYCMJCY-UHFFFAOYSA-N
XLogP4.67
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid (CID 163871319) is 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Br)cn1.
What is the InChIKey of 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid?
The InChIKey is PLAYEYAZYCMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c1-18(2,17(23)24)13-8-5-11(9-21-13)14-15(19)25-16(22-14)10-3-6-12(20)7-4-10/h3-9H,1-2H3,(H,23,24).
What are the key properties of 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid?
2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid has a molecular weight of 405.22 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-bromo-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 163871319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).