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

C24H19F3N6O3 — CID 169230842

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

3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 169230842) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione
• PubChem CID: 169230842
• Molecular Formula: C24H19F3N6O3
• Molecular Weight: 496.45 g/mol
• Exact Mass: 496.15
• IUPAC Name: 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione
• SMILES: O=c1c(N(Cc2ncc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)c(N2C[C@@H]3C[C@H]2CN3)c1=O
• InChI: InChI=1S/C24H19F3N6O3/c25-16-6-12(23-30-31-24(36-23)22(26)27)8-29-17(16)11-33(14-4-2-1-3-5-14)19-18(20(34)21(19)35)32-10-13-7-15(32)9-28-13/h1-6,8,13,15,22,28H,7,9-11H2/t13-,15-/m0/s1
• InChIKey: LZHWASZVFPYREC-ZFWWWQNUSA-N
• XLogP: 2.69
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione (CID 169230842) is 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione.

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

The canonical SMILES for 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione is O=c1c(N(Cc2ncc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)c(N2C[C@@H]3C[C@H]2CN3)c1=O.

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

The InChIKey is LZHWASZVFPYREC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C24H19F3N6O3/c25-16-6-12(23-30-31-24(36-23)22(26)27)8-29-17(16)11-33(14-4-2-1-3-5-14)19-18(20(34)21(19)35)32-10-13-7-15(32)9-28-13/h1-6,8,13,15,22,28H,7,9-11H2/t13-,15-/m0/s1.

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

3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 496.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-[N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 169230842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).