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]-2,2,2-trifluoroethanol

C26H21F5N6O — CID 135288005

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]-2,2,2-trifluoroethanol

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]-2,2,2-trifluoroethanol (PubChem CID 135288005) has the molecular formula C26H21F5N6O and a molecular weight of 528.49 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]-2,2,2-trifluoroethanol.

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]-2,2,2-trifluoroethanol
• PubChem CID: 135288005
• Molecular Formula: C26H21F5N6O
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.17
• 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]-2,2,2-trifluoroethanol
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(-c3n[nH]c(C(O)C(F)(F)F)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C26H21F5N6O/c1-24(2)13-9-10-25(24,20-12(13)11-17(34-35-20)19-14(27)5-3-6-15(19)28)18-8-4-7-16(32-18)22-33-23(37-36-22)21(38)26(29,30)31/h3-8,11,13,21,38H,9-10H2,1-2H3,(H,33,36,37)/t13-,21?,25-/m0/s1
• InChIKey: NFISQNAJJXAEII-KLZFQUBPSA-N
• XLogP: 5.40
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	5.40
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]-2,2,2-trifluoroethanol?

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]-2,2,2-trifluoroethanol (CID 135288005) 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]-2,2,2-trifluoroethanol.

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]-2,2,2-trifluoroethanol?

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]-2,2,2-trifluoroethanol is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3n[nH]c(C(O)C(F)(F)F)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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]-2,2,2-trifluoroethanol?

The InChIKey is NFISQNAJJXAEII-KLZFQUBPSA-N. The full InChI is InChI=1S/C26H21F5N6O/c1-24(2)13-9-10-25(24,20-12(13)11-17(34-35-20)19-14(27)5-3-6-15(19)28)18-8-4-7-16(32-18)22-33-23(37-36-22)21(38)26(29,30)31/h3-8,11,13,21,38H,9-10H2,1-2H3,(H,33,36,37)/t13-,21?,25-/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]-2,2,2-trifluoroethanol?

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]-2,2,2-trifluoroethanol has a molecular weight of 528.49 g/mol, XLogP of 5.40, 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]-2,2,2-trifluoroethanol is sourced from PubChem (CID 135288005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).