2-[5-[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]-1,2,4-triazol-1-yl]ethanol

C25H23F2N7O — CID 135287697

About 2-[5-[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]-1,2,4-triazol-1-yl]ethanol

2-[5-[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]-1,2,4-triazol-1-yl]ethanol (PubChem CID 135287697) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[5-[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]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[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]-1,2,4-triazol-1-yl]ethanol
• PubChem CID: 135287697
• Molecular Formula: C25H23F2N7O
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.19
• IUPAC Name: 2-[5-[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]-1,2,4-triazol-1-yl]ethanol
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ncnn3CCO)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C25H23F2N7O/c1-24(2)15-6-7-25(24,20-12-28-11-19(31-20)23-29-13-30-34(23)8-9-35)22-14(15)10-18(32-33-22)21-16(26)4-3-5-17(21)27/h3-5,10-13,15,35H,6-9H2,1-2H3/t15-,25-/m0/s1
• InChIKey: KCRTVYPNKIHABR-MQNRADLISA-N
• XLogP: 3.67
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[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]-1,2,4-triazol-1-yl]ethanol?

The IUPAC name of 2-[5-[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]-1,2,4-triazol-1-yl]ethanol (CID 135287697) is 2-[5-[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]-1,2,4-triazol-1-yl]ethanol.

What is the SMILES notation for 2-[5-[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]-1,2,4-triazol-1-yl]ethanol?

The canonical SMILES for 2-[5-[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]-1,2,4-triazol-1-yl]ethanol is CC1(C)[C@H]2CC[C@]1(c1cncc(-c3ncnn3CCO)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 2-[5-[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]-1,2,4-triazol-1-yl]ethanol?

The InChIKey is KCRTVYPNKIHABR-MQNRADLISA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-24(2)15-6-7-25(24,20-12-28-11-19(31-20)23-29-13-30-34(23)8-9-35)22-14(15)10-18(32-33-22)21-16(26)4-3-5-17(21)27/h3-5,10-13,15,35H,6-9H2,1-2H3/t15-,25-/m0/s1.

What are the key properties of 2-[5-[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]-1,2,4-triazol-1-yl]ethanol?

2-[5-[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]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 475.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[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]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 135287697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).