1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one

C23H19Cl2F4N3O3 — CID 73442685

About 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one

1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one (PubChem CID 73442685) has the molecular formula C23H19Cl2F4N3O3 and a molecular weight of 532.32 g/mol. Its IUPAC name is 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one
• PubChem CID: 73442685
• Molecular Formula: C23H19Cl2F4N3O3
• Molecular Weight: 532.32 g/mol
• Exact Mass: 531.07
• IUPAC Name: 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cnc12
• InChI: InChI=1S/C23H19Cl2F4N3O3/c1-11(2)20(33)32-9-21(10-32)19-13(8-34-21)3-12(7-30-19)17-6-22(35-31-17,23(27,28)29)14-4-15(24)18(26)16(25)5-14/h3-5,7,11H,6,8-10H2,1-2H3
• InChIKey: DANGQPDBKINXPN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.32
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one (CID 73442685) is 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cnc12.

What is the InChIKey of 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The InChIKey is DANGQPDBKINXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F4N3O3/c1-11(2)20(33)32-9-21(10-32)19-13(8-34-21)3-12(7-30-19)17-6-22(35-31-17,23(27,28)29)14-4-15(24)18(26)16(25)5-14/h3-5,7,11H,6,8-10H2,1-2H3.

What are the key properties of 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one has a molecular weight of 532.32 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]-2-methylpropan-1-one is sourced from PubChem (CID 73442685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).