2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole

C27H25F2N5O3S — CID 139432385

About 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole

2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole (PubChem CID 139432385) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole
• PubChem CID: 139432385
• Molecular Formula: C27H25F2N5O3S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole
• SMILES: C[C@H](c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1)S(C)(=O)=O
• InChI: InChI=1S/C27H25F2N5O3S/c1-14(38(4,35)36)21-13-37-25(32-21)20-11-30-12-22(31-20)27-9-8-16(26(27,2)3)15-10-19(33-34-24(15)27)23-17(28)6-5-7-18(23)29/h5-7,10-14,16H,8-9H2,1-4H3/t14-,16+,27+/m1/s1
• InChIKey: JNDMZDKMRIFDFV-WBQUBVHPSA-N
• XLogP: 5.18
• TPSA: 111.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole?

The IUPAC name of 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole (CID 139432385) is 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole.

What is the SMILES notation for 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole?

The canonical SMILES for 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole is C[C@H](c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1)S(C)(=O)=O.

What is the InChIKey of 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole?

The InChIKey is JNDMZDKMRIFDFV-WBQUBVHPSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c1-14(38(4,35)36)21-13-37-25(32-21)20-11-30-12-22(31-20)27-9-8-16(26(27,2)3)15-10-19(33-34-24(15)27)23-17(28)6-5-7-18(23)29/h5-7,10-14,16H,8-9H2,1-4H3/t14-,16+,27+/m1/s1.

What are the key properties of 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole?

2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole has a molecular weight of 537.59 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-4-[(1R)-1-methylsulfonylethyl]-1,3-oxazole is sourced from PubChem (CID 139432385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).