ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H32ClF3N6O3S — CID 123220470

About ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123220470) has the molecular formula C33H32ClF3N6O3S and a molecular weight of 685.17 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123220470
• Molecular Formula: C33H32ClF3N6O3S
• Molecular Weight: 685.17 g/mol
• Exact Mass: 684.19
• IUPAC Name: ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCn5c(nnc5C(F)(F)F)C4)c3)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C33H32ClF3N6O3S/c1-6-45-30(44)27(46-32(3,4)5)25-18(2)15-22-28(26(25)19-7-9-21(34)10-8-19)47-29(39-22)20-11-12-38-23(16-20)42-13-14-43-24(17-42)40-41-31(43)33(35,36)37/h7-12,15-16,27H,6,13-14,17H2,1-5H3
• InChIKey: LEAKPWOHSRNRNN-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 95.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.17
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123220470) is ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCn5c(nnc5C(F)(F)F)C4)c3)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is LEAKPWOHSRNRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N6O3S/c1-6-45-30(44)27(46-32(3,4)5)25-18(2)15-22-28(26(25)19-7-9-21(34)10-8-19)47-29(39-22)20-11-12-38-23(16-20)42-13-14-43-24(17-42)40-41-31(43)33(35,36)37/h7-12,15-16,27H,6,13-14,17H2,1-5H3.

What are the key properties of ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 685.17 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-(4-chlorophenyl)-5-methyl-2-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123220470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).