(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C28H28F2N6O2S — CID 139432425

About (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139432425) has the molecular formula C28H28F2N6O2S and a molecular weight of 550.64 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 139432425
• Molecular Formula: C28H28F2N6O2S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.20
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CCS(=O)(=O)[C@@H](C)c1nc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1
• InChI: InChI=1S/C28H28F2N6O2S/c1-5-39(37,38)15(2)25-32-26(36-35-25)20-10-7-11-22(31-20)28-13-12-17(27(28,3)4)16-14-21(33-34-24(16)28)23-18(29)8-6-9-19(23)30/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,32,35,36)/t15-,17-,28-/m0/s1
• InChIKey: KGSUESYBPPGVGW-DDARLKAASA-N
• XLogP: 5.30
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139432425) is (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CCS(=O)(=O)[C@@H](C)c1nc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1.

What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The InChIKey is KGSUESYBPPGVGW-DDARLKAASA-N. The full InChI is InChI=1S/C28H28F2N6O2S/c1-5-39(37,38)15(2)25-32-26(36-35-25)20-10-7-11-22(31-20)28-13-12-17(27(28,3)4)16-14-21(33-34-24(16)28)23-18(29)8-6-9-19(23)30/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,32,35,36)/t15-,17-,28-/m0/s1.

What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 550.64 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 139432425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).