(1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol

C82H77F6N17O7S2 — CID 162048993

About (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol

(1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol (PubChem CID 162048993) has the molecular formula C82H77F6N17O7S2 and a molecular weight of 1590.75 g/mol. Its IUPAC name is (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol
• PubChem CID: 162048993
• Molecular Formula: C82H77F6N17O7S2
• Molecular Weight: 1590.75 g/mol
• Exact Mass: 1589.55
• IUPAC Name: (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol
• SMILES: CC(C)[C@@H](O)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.CC1(C)[C@H]2CC[C@]1(c1cncc(-c3cnc(NS(C)(=O)=O)c(CO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.Cc1nc(-c2cc(F)c(-c3cc4c(nn3)[C@@]3(c5cccc(S(C)(=O)=O)n5)CC[C@@H]4C3(C)C)c(F)c2)n[nH]1
• InChI: InChI=1S/C28H26F2N6O3S.C28H27F2N5O2.C26H24F2N6O2S/c1-27(2)18-7-8-28(27,25-17(18)10-21(34-35-25)24-19(29)5-4-6-20(24)30)23-13-31-12-22(33-23)15-9-16(14-37)26(32-11-15)36-40(3,38)39;1-14(2)24(36)21-13-37-26(33-21)20-11-31-12-22(32-20)28-9-8-16(27(28,3)4)15-10-19(34-35-25(15)28)23-17(29)6-5-7-18(23)30;1-13-29-24(34-31-13)14-10-17(27)22(18(28)11-14)19-12-15-16-8-9-26(25(16,2)3,23(15)33-32-19)20-6-5-7-21(30-20)37(4,35)36/h4-6,9-13,18,37H,7-8,14H2,1-3H3,(H,32,36);5-7,10-14,16,24,36H,8-9H2,1-4H3;5-7,10-12,16H,8-9H2,1-4H3,(H,29,31,34)/t18-,28-;16-,24+,28-;16-,26-/m000/s1
• InChIKey: YYHJLEPOEQBQOF-XSIMRMMKSA-N
• XLogP: 14.62
• TPSA: 343.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.75
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

The IUPAC name of (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol (CID 162048993) is (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol.

What is the SMILES notation for (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

The canonical SMILES for (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol is CC(C)[C@@H](O)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.CC1(C)[C@H]2CC[C@]1(c1cncc(-c3cnc(NS(C)(=O)=O)c(CO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.Cc1nc(-c2cc(F)c(-c3cc4c(nn3)[C@@]3(c5cccc(S(C)(=O)=O)n5)CC[C@@H]4C3(C)C)c(F)c2)n[nH]1.

What is the InChIKey of (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

The InChIKey is YYHJLEPOEQBQOF-XSIMRMMKSA-N. The full InChI is InChI=1S/C28H26F2N6O3S.C28H27F2N5O2.C26H24F2N6O2S/c1-27(2)18-7-8-28(27,25-17(18)10-21(34-35-25)24-19(29)5-4-6-20(24)30)23-13-31-12-22(33-23)15-9-16(14-37)26(32-11-15)36-40(3,38)39;1-14(2)24(36)21-13-37-26(33-21)20-11-31-12-22(32-20)28-9-8-16(27(28,3)4)15-10-19(34-35-25(15)28)23-17(29)6-5-7-18(23)30;1-13-29-24(34-31-13)14-10-17(27)22(18(28)11-14)19-12-15-16-8-9-26(25(16,2)3,23(15)33-32-19)20-6-5-7-21(30-20)37(4,35)36/h4-6,9-13,18,37H,7-8,14H2,1-3H3,(H,32,36);5-7,10-14,16,24,36H,8-9H2,1-4H3;5-7,10-12,16H,8-9H2,1-4H3,(H,29,31,34)/t18-,28-;16-,24+,28-;16-,26-/m000/s1.

What are the key properties of (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol?

(1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol has a molecular weight of 1590.75 g/mol, XLogP of 14.62, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-[2,6-difluoro-4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-11,11-dimethyl-1-(6-methylsulfonyl-2-pyridinyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;N-[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]-3-(hydroxymethyl)-2-pyridinyl]methanesulfonamide;(1R)-1-[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]-1,3-oxazol-4-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 162048993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).