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]propan-1-ol

C27H26F2N6O — CID 135287771

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]propan-1-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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol (PubChem CID 135287771) has the molecular formula C27H26F2N6O and a molecular weight of 488.54 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]propan-1-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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
• PubChem CID: 135287771
• Molecular Formula: C27H26F2N6O
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.21
• 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]propan-1-ol
• SMILES: CCC(O)c1nc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1
• InChI: InChI=1S/C27H26F2N6O/c1-4-20(36)25-31-24(34-35-25)18-9-6-10-21(30-18)27-12-11-15(26(27,2)3)14-13-19(32-33-23(14)27)22-16(28)7-5-8-17(22)29/h5-10,13,15,20,36H,4,11-12H2,1-3H3,(H,31,34,35)/t15-,20?,27-/m0/s1
• InChIKey: FJSKUNPNJFGJSG-VGXSUCDNSA-N
• XLogP: 5.25
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.25
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]propan-1-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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol (CID 135287771) 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]propan-1-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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol is CCC(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]propan-1-ol?

The InChIKey is FJSKUNPNJFGJSG-VGXSUCDNSA-N. The full InChI is InChI=1S/C27H26F2N6O/c1-4-20(36)25-31-24(34-35-25)18-9-6-10-21(30-18)27-12-11-15(26(27,2)3)14-13-19(32-33-23(14)27)22-16(28)7-5-8-17(22)29/h5-10,13,15,20,36H,4,11-12H2,1-3H3,(H,31,34,35)/t15-,20?,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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-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]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol has a molecular weight of 488.54 g/mol, XLogP of 5.25, 5 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]propan-1-ol is sourced from PubChem (CID 135287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).