2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole

C27H25F2N5O3S — CID 139440031

About 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole

2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole (PubChem CID 139440031) has the molecular formula C27H25F2N5O3S and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole
• PubChem CID: 139440031
• Molecular Formula: C27H25F2N5O3S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole
• SMILES: CS(=O)(=O)CCc1coc(-c2cncc([C@@]34CCC[C@@H](CC3)c3cc(-c5c(F)cccc5F)nnc34)n2)n1
• InChI: InChI=1S/C27H25F2N5O3S/c1-38(35,36)11-8-17-15-37-26(31-17)22-13-30-14-23(32-22)27-9-3-4-16(7-10-27)18-12-21(33-34-25(18)27)24-19(28)5-2-6-20(24)29/h2,5-6,12-16H,3-4,7-11H2,1H3/t16-,27+/m0/s1
• InChIKey: DDMVCRLPFRPDQB-RKOGDMNLSA-N
• XLogP: 4.80
• TPSA: 111.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole?

The IUPAC name of 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole (CID 139440031) is 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole.

What is the SMILES notation for 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole?

The canonical SMILES for 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole is CS(=O)(=O)CCc1coc(-c2cncc([C@@]34CCC[C@@H](CC3)c3cc(-c5c(F)cccc5F)nnc34)n2)n1.

What is the InChIKey of 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole?

The InChIKey is DDMVCRLPFRPDQB-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H25F2N5O3S/c1-38(35,36)11-8-17-15-37-26(31-17)22-13-30-14-23(32-22)27-9-3-4-16(7-10-27)18-12-21(33-34-25(18)27)24-19(28)5-2-6-20(24)29/h2,5-6,12-16H,3-4,7-11H2,1H3/t16-,27+/m0/s1.

What are the key properties of 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole?

2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole has a molecular weight of 537.59 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(1R,8S)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.3.2.02,7]trideca-2,4,6-trien-1-yl]pyrazin-2-yl]-4-(2-methylsulfonylethyl)-1,3-oxazole is sourced from PubChem (CID 139440031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).