3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione

C25H20F3N5O3 — CID 171514152

About 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione

3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 171514152) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione
• PubChem CID: 171514152
• Molecular Formula: C25H20F3N5O3
• Molecular Weight: 495.46 g/mol
• Exact Mass: 495.15
• IUPAC Name: 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)c(N2CC3CC2CN3)c1=O
• InChI: InChI=1S/C25H20F3N5O3/c26-18-8-13(24-30-31-25(36-24)23(27)28)6-7-14(18)11-32(16-4-2-1-3-5-16)19-20(22(35)21(19)34)33-12-15-9-17(33)10-29-15/h1-8,15,17,23,29H,9-12H2
• InChIKey: IJZIPLIOYUQLQO-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.46
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione (CID 171514152) is 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione is O=c1c(N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)c(N2CC3CC2CN3)c1=O.

What is the InChIKey of 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

The InChIKey is IJZIPLIOYUQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c26-18-8-13(24-30-31-25(36-24)23(27)28)6-7-14(18)11-32(16-4-2-1-3-5-16)19-20(22(35)21(19)34)33-12-15-9-17(33)10-29-15/h1-8,15,17,23,29H,9-12H2.

What are the key properties of 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione?

3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 495.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 171514152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).