cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide

C88H87F6N17O6S2 — CID 157112746

About cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide

cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide (PubChem CID 157112746) has the molecular formula C88H87F6N17O6S2 and a molecular weight of 1656.90 g/mol. Its IUPAC name is cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide
• PubChem CID: 157112746
• Molecular Formula: C88H87F6N17O6S2
• Molecular Weight: 1656.90 g/mol
• Exact Mass: 1655.64
• IUPAC Name: cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide
• SMILES: C=S(=O)(C1CC1)C(C)(C)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.C=S(C)(=O)N[C@@H](C)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.CC(C)C(=O)NCc1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C31H31F2N5O2S.C29H28F2N6O2.C28H28F2N6O2S/c1-29(2)19-11-12-31(29,27-18(19)13-22(37-38-27)26-20(32)7-6-8-21(26)33)24-15-34-14-23(35-24)28-36-25(16-40-28)30(3,4)41(5,39)17-9-10-17;1-15(2)26(38)33-11-16-14-39-27(34-16)22-12-32-13-23(35-22)29-9-8-18(28(29,3)4)17-10-21(36-37-25(17)29)24-19(30)6-5-7-20(24)31;1-15(36-39(4,5)37)22-14-38-26(33-22)21-12-31-13-23(32-21)28-10-9-17(27(28,2)3)16-11-20(34-35-25(16)28)24-18(29)7-6-8-19(24)30/h6-8,13-17,19H,5,9-12H2,1-4H3;5-7,10,12-15,18H,8-9,11H2,1-4H3,(H,33,38);6-8,11-15,17H,4,9-10H2,1-3,5H3,(H,36,37)/t19-,31-,41?;18-,29-;15-,17-,28-,39?/m000/s1
• InChIKey: AHATYHTYKBEMJP-PXYCRGDSSA-N
• XLogP: 16.51
• TPSA: 308.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.90
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide?

The IUPAC name of cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide (CID 157112746) is cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide.

What is the SMILES notation for cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide?

The canonical SMILES for cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide is C=S(=O)(C1CC1)C(C)(C)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.C=S(C)(=O)N[C@@H](C)c1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.CC(C)C(=O)NCc1coc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.

What is the InChIKey of cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide?

The InChIKey is AHATYHTYKBEMJP-PXYCRGDSSA-N. The full InChI is InChI=1S/C31H31F2N5O2S.C29H28F2N6O2.C28H28F2N6O2S/c1-29(2)19-11-12-31(29,27-18(19)13-22(37-38-27)26-20(32)7-6-8-21(26)33)24-15-34-14-23(35-24)28-36-25(16-40-28)30(3,4)41(5,39)17-9-10-17;1-15(2)26(38)33-11-16-14-39-27(34-16)22-12-32-13-23(35-22)29-9-8-18(28(29,3)4)17-10-21(36-37-25(17)29)24-19(30)6-5-7-20(24)31;1-15(36-39(4,5)37)22-14-38-26(33-22)21-12-31-13-23(32-21)28-10-9-17(27(28,2)3)16-11-20(34-35-25(16)28)24-18(29)7-6-8-19(24)30/h6-8,13-17,19H,5,9-12H2,1-4H3;5-7,10,12-15,18H,8-9,11H2,1-4H3,(H,33,38);6-8,11-15,17H,4,9-10H2,1-3,5H3,(H,36,37)/t19-,31-,41?;18-,29-;15-,17-,28-,39?/m000/s1.

What are the key properties of cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide?

cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide has a molecular weight of 1656.90 g/mol, XLogP of 16.51, 18 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[2-[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]propan-2-yl]-methylidene-oxo-λ6-sulfane;(1S)-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]-N-(methyl-methylidene-oxo-λ6-sulfanyl)ethanamine;N-[[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]methyl]-2-methylpropanamide is sourced from PubChem (CID 157112746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).