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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole

C27H25F2N5O3S — CID 139432229

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]-5-methyl-4-(methylsulfonylmethyl)-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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole (PubChem CID 139432229) 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]-5-methyl-4-(methylsulfonylmethyl)-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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole
• PubChem CID: 139432229
• 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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole
• SMILES: Cc1oc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)nc1CS(C)(=O)=O
• InChI: InChI=1S/C27H25F2N5O3S/c1-14-21(13-38(4,35)36)32-25(37-14)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/h5-7,10-12,16H,8-9,13H2,1-4H3/t16-,27-/m0/s1
• InChIKey: CLMBGCJTPLORTG-OQRWROFFSA-N
• XLogP: 4.92
• TPSA: 111.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.92
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]-5-methyl-4-(methylsulfonylmethyl)-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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole (CID 139432229) 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]-5-methyl-4-(methylsulfonylmethyl)-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]-5-methyl-4-(methylsulfonylmethyl)-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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole is Cc1oc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)nc1CS(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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole?

The InChIKey is CLMBGCJTPLORTG-OQRWROFFSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c1-14-21(13-38(4,35)36)32-25(37-14)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/h5-7,10-12,16H,8-9,13H2,1-4H3/t16-,27-/m0/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]-5-methyl-4-(methylsulfonylmethyl)-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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole has a molecular weight of 537.59 g/mol, XLogP of 4.92, 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]-5-methyl-4-(methylsulfonylmethyl)-1,3-oxazole is sourced from PubChem (CID 139432229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).