1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone

C23H16Cl2F5N5O2 — CID 87127029

About 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone

1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 87127029) has the molecular formula C23H16Cl2F5N5O2 and a molecular weight of 560.31 g/mol. Its IUPAC name is 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone
• PubChem CID: 87127029
• Molecular Formula: C23H16Cl2F5N5O2
• Molecular Weight: 560.31 g/mol
• Exact Mass: 559.06
• IUPAC Name: 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone
• SMILES: O=C(Cn1cccn1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cn2)C1
• InChI: InChI=1S/C23H16Cl2F5N5O2/c24-15-6-14(7-16(25)20(15)26)22(23(28,29)30)8-17(33-37-22)13-2-3-18(31-9-13)21(27)11-34(12-21)19(36)10-35-5-1-4-32-35/h1-7,9H,8,10-12H2
• InChIKey: RVIRSZKRHPFFKV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 72.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.31
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone?

The IUPAC name of 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone (CID 87127029) is 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone.

What is the SMILES notation for 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone?

The canonical SMILES for 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cn2)C1.

What is the InChIKey of 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone?

The InChIKey is RVIRSZKRHPFFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F5N5O2/c24-15-6-14(7-16(25)20(15)26)22(23(28,29)30)8-17(33-37-22)13-2-3-18(31-9-13)21(27)11-34(12-21)19(36)10-35-5-1-4-32-35/h1-7,9H,8,10-12H2.

What are the key properties of 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone?

1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 560.31 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 87127029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).