tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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

C35H35F5N8O3S — CID 169267954

About tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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-(5-amino-2,4-difluorophenyl)-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 169267954) has the molecular formula C35H35F5N8O3S and a molecular weight of 742.78 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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-(5-amino-2,4-difluorophenyl)-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: 169267954
• Molecular Formula: C35H35F5N8O3S
• Molecular Weight: 742.78 g/mol
• Exact Mass: 742.25
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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(N)c(F)cc5F)c(C(F)(F)F)cc24)SC[C@@H](n2ncc4cccnc42)C3)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H35F5N8O3S/c1-17-13-45(14-18(2)47(17)33(50)51-34(3,4)5)31-22-9-23(35(38,39)40)27(21-10-26(41)25(37)11-24(21)36)29-28(22)46(32(49)44-31)15-20(16-52-29)48-30-19(12-43-48)7-6-8-42-30/h6-12,17-18,20H,13-16,41H2,1-5H3/t17-,18+,20-/m0/s1
• InChIKey: YYAQSAONKWKPKV-NSHGMRRFSA-N
• XLogP: 6.87
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.78
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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-(5-amino-2,4-difluorophenyl)-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 169267954) is tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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-(5-amino-2,4-difluorophenyl)-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-(5-amino-2,4-difluorophenyl)-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(N)c(F)cc5F)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-(5-amino-2,4-difluorophenyl)-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 YYAQSAONKWKPKV-NSHGMRRFSA-N. The full InChI is InChI=1S/C35H35F5N8O3S/c1-17-13-45(14-18(2)47(17)33(50)51-34(3,4)5)31-22-9-23(35(38,39)40)27(21-10-26(41)25(37)11-24(21)36)29-28(22)46(32(49)44-31)15-20(16-52-29)48-30-19(12-43-48)7-6-8-42-30/h6-12,17-18,20H,13-16,41H2,1-5H3/t17-,18+,20-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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-(5-amino-2,4-difluorophenyl)-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 742.78 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[(12S)-8-(5-amino-2,4-difluorophenyl)-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 169267954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).