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

C26H24F2N6O — CID 135287625

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

1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol (PubChem CID 135287625) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol
• PubChem CID: 135287625
• Molecular Formula: C26H24F2N6O
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.20
• IUPAC Name: 1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol
• SMILES: CC(O)c1nc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1
• InChI: InChI=1S/C26H24F2N6O/c1-13(35)23-30-24(34-33-23)18-8-5-9-20(29-18)26-11-10-15(25(26,2)3)14-12-19(31-32-22(14)26)21-16(27)6-4-7-17(21)28/h4-9,12-13,15,35H,10-11H2,1-3H3,(H,30,33,34)/t13?,15-,26-/m0/s1
• InChIKey: IIKKLDZCQOCXNX-PXGNTGMSSA-N
• XLogP: 4.86
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol (CID 135287625) is 1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol.

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

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

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

The InChIKey is IIKKLDZCQOCXNX-PXGNTGMSSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-13(35)23-30-24(34-33-23)18-8-5-9-20(29-18)26-11-10-15(25(26,2)3)14-12-19(31-32-22(14)26)21-16(27)6-4-7-17(21)28/h4-9,12-13,15,35H,10-11H2,1-3H3,(H,30,33,34)/t13?,15-,26-/m0/s1.

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

1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol has a molecular weight of 474.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol is sourced from PubChem (CID 135287625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).