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

C20H10Cl2F3N5O3 — CID 59377095

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

3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid (PubChem CID 59377095) has the molecular formula C20H10Cl2F3N5O3 and a molecular weight of 496.23 g/mol. Its IUPAC name is 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid
• PubChem CID: 59377095
• Molecular Formula: C20H10Cl2F3N5O3
• Molecular Weight: 496.23 g/mol
• Exact Mass: 495.01
• IUPAC Name: 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid
• SMILES: [C-]#[N+]C(CC(=O)O)c1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(Cl)c1
• InChI: InChI=1S/C20H10Cl2F3N5O3/c1-26-14(6-16(31)32)9-2-3-11(12(21)4-9)17-28-19(33-29-17)15-8-30-7-10(20(23,24)25)5-13(22)18(30)27-15/h2-5,7-8,14H,6H2,(H,31,32)
• InChIKey: APCMHMOOKHLJJW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.23
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid (CID 59377095) is 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid.

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

The canonical SMILES for 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid is [C-]#[N+]C(CC(=O)O)c1ccc(-c2noc(-c3cn4cc(C(F)(F)F)cc(Cl)c4n3)n2)c(Cl)c1.

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

The InChIKey is APCMHMOOKHLJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F3N5O3/c1-26-14(6-16(31)32)9-2-3-11(12(21)4-9)17-28-19(33-29-17)15-8-30-7-10(20(23,24)25)5-13(22)18(30)27-15/h2-5,7-8,14H,6H2,(H,31,32).

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

3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid has a molecular weight of 496.23 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-isocyanopropanoic acid is sourced from PubChem (CID 59377095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).