2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid

C19H12Cl2F3N5O4 — CID 46234054

About 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid

2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid (PubChem CID 46234054) has the molecular formula C19H12Cl2F3N5O4 and a molecular weight of 502.24 g/mol. Its IUPAC name is 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid
• PubChem CID: 46234054
• Molecular Formula: C19H12Cl2F3N5O4
• Molecular Weight: 502.24 g/mol
• Exact Mass: 501.02
• IUPAC Name: 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid
• SMILES: NC(COc1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C19H12Cl2F3N5O4/c20-11-4-9(32-7-13(25)18(30)31)1-2-10(11)15-27-17(33-28-15)14-6-29-5-8(19(22,23)24)3-12(21)16(29)26-14/h1-6,13H,7,25H2,(H,30,31)
• InChIKey: TYTKJFPMPXYZOJ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 128.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.24
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid (CID 46234054) is 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid is NC(COc1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(Cl)c1)C(=O)O.

What is the InChIKey of 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?

The InChIKey is TYTKJFPMPXYZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5O4/c20-11-4-9(32-7-13(25)18(30)31)1-2-10(11)15-27-17(33-28-15)14-6-29-5-8(19(22,23)24)3-12(21)16(29)26-14/h1-6,13H,7,25H2,(H,30,31).

What are the key properties of 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?

2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid has a molecular weight of 502.24 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 46234054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).