tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C28H33BrClF3N8O3S — CID 156507435

About tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156507435) has the molecular formula C28H33BrClF3N8O3S and a molecular weight of 734.04 g/mol. Its IUPAC name is tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 156507435
• Molecular Formula: C28H33BrClF3N8O3S
• Molecular Weight: 734.04 g/mol
• Exact Mass: 732.12
• IUPAC Name: tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC1CN(c2nc(=O)n3c4c(c(Br)c(Cl)cc24)SC[C@@H]3CN2CCn3c(nnc3C(F)(F)F)C2)C(C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33BrClF3N8O3S/c1-14-10-40(26(43)44-27(3,4)5)15(2)9-39(14)23-17-8-18(30)20(29)22-21(17)41(25(42)34-23)16(13-45-22)11-37-6-7-38-19(12-37)35-36-24(38)28(31,32)33/h8,14-16H,6-7,9-13H2,1-5H3/t14?,15?,16-/m0/s1
• InChIKey: KOSMMHJESKASPB-GPANFISMSA-N
• XLogP: 5.42
• TPSA: 101.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.04
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156507435) is tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2nc(=O)n3c4c(c(Br)c(Cl)cc24)SC[C@@H]3CN2CCn3c(nnc3C(F)(F)F)C2)C(C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is KOSMMHJESKASPB-GPANFISMSA-N. The full InChI is InChI=1S/C28H33BrClF3N8O3S/c1-14-10-40(26(43)44-27(3,4)5)15(2)9-39(14)23-17-8-18(30)20(29)22-21(17)41(25(42)34-23)16(13-45-22)11-37-6-7-38-19(12-37)35-36-24(38)28(31,32)33/h8,14-16H,6-7,9-13H2,1-5H3/t14?,15?,16-/m0/s1.

What are the key properties of tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 734.04 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(12S)-8-bromo-7-chloro-2-oxo-12-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156507435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).