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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol

C27H27F2N7O — CID 135287408

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol (PubChem CID 135287408) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol.

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol
• PubChem CID: 135287408
• Molecular Formula: C27H27F2N7O
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• 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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol
• SMILES: CC(C)(O)Cc1nc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1
• InChI: InChI=1S/C27H27F2N7O/c1-25(2,37)11-21-32-24(36-34-21)19-12-30-13-20(31-19)27-9-8-15(26(27,3)4)14-10-18(33-35-23(14)27)22-16(28)6-5-7-17(22)29/h5-7,10,12-13,15,37H,8-9,11H2,1-4H3,(H,32,34,36)/t15-,27-/m0/s1
• InChIKey: QNFZHUGKLWJVPX-QZXCRCNTSA-N
• XLogP: 4.51
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol?

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol (CID 135287408) 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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol.

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol?

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol is CC(C)(O)Cc1nc(-c2cncc([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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol?

The InChIKey is QNFZHUGKLWJVPX-QZXCRCNTSA-N. The full InChI is InChI=1S/C27H27F2N7O/c1-25(2,37)11-21-32-24(36-34-21)19-12-30-13-20(31-19)27-9-8-15(26(27,3)4)14-10-18(33-35-23(14)27)22-16(28)6-5-7-17(22)29/h5-7,10,12-13,15,37H,8-9,11H2,1-4H3,(H,32,34,36)/t15-,27-/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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol?

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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol has a molecular weight of 503.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 135287408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).