tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

C33H33ClF3N7O3S2 — CID 170983933

About tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 170983933) has the molecular formula C33H33ClF3N7O3S2 and a molecular weight of 732.25 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 170983933
• Molecular Formula: C33H33ClF3N7O3S2
• Molecular Weight: 732.25 g/mol
• Exact Mass: 731.17
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](n2ncc4cccnc42)C3)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H33ClF3N7O3S2/c1-17-12-41(13-18(2)43(17)31(46)47-32(3,4)5)29-22-10-23(33(35,36)37)25(24-9-20(34)15-48-24)27-26(22)42(30(45)40-29)14-21(16-49-27)44-28-19(11-39-44)7-6-8-38-28/h6-11,15,17-18,21H,12-14,16H2,1-5H3/t17-,18+,21-/m0/s1
• InChIKey: RNIJWRFWAHLJRB-UEXGIBASSA-N
• XLogP: 7.72
• TPSA: 98.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.25
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 170983933) is tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@@H](n2ncc4cccnc42)C3)C[C@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is RNIJWRFWAHLJRB-UEXGIBASSA-N. The full InChI is InChI=1S/C33H33ClF3N7O3S2/c1-17-12-41(13-18(2)43(17)31(46)47-32(3,4)5)29-22-10-23(33(35,36)37)25(24-9-20(34)15-48-24)27-26(22)42(30(45)40-29)14-21(16-49-27)44-28-19(11-39-44)7-6-8-38-28/h6-11,15,17-18,21H,12-14,16H2,1-5H3/t17-,18+,21-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 732.25 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[(12S)-8-(4-chlorothiophen-2-yl)-2-oxo-12-pyrazolo[5,4-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 170983933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).