tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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

C42H53ClF3N7O3S2Si — CID 170983967

About tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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-chloro-5-tri(propan-2-yl)silylthiophen-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 170983967) has the molecular formula C42H53ClF3N7O3S2Si and a molecular weight of 888.60 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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-chloro-5-tri(propan-2-yl)silylthiophen-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: 170983967
• Molecular Formula: C42H53ClF3N7O3S2Si
• Molecular Weight: 888.60 g/mol
• Exact Mass: 887.31
• IUPAC Name: tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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: CC(C)[Si](c1sc(-c2c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n4c3c2SC[C@@H](n2ncc3cccnc32)C4)cc1Cl)(C(C)C)C(C)C
• InChI: InChI=1S/C42H53ClF3N7O3S2Si/c1-22(2)59(23(3)4,24(5)6)38-31(43)16-32(58-38)33-30(42(44,45)46)15-29-34-35(33)57-21-28(53-36-27(17-48-53)13-12-14-47-36)20-51(34)39(54)49-37(29)50-18-25(7)52(26(8)19-50)40(55)56-41(9,10)11/h12-17,22-26,28H,18-21H2,1-11H3/t25-,26+,28-/m0/s1
• InChIKey: YQZCYUCLNYJDAA-REUBFRLUSA-N
• XLogP: 10.61
• TPSA: 98.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.60
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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-chloro-5-tri(propan-2-yl)silylthiophen-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 170983967) is tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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-chloro-5-tri(propan-2-yl)silylthiophen-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-chloro-5-tri(propan-2-yl)silylthiophen-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 CC(C)[Si](c1sc(-c2c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n4c3c2SC[C@@H](n2ncc3cccnc32)C4)cc1Cl)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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 YQZCYUCLNYJDAA-REUBFRLUSA-N. The full InChI is InChI=1S/C42H53ClF3N7O3S2Si/c1-22(2)59(23(3)4,24(5)6)38-31(43)16-32(58-38)33-30(42(44,45)46)15-29-34-35(33)57-21-28(53-36-27(17-48-53)13-12-14-47-36)20-51(34)39(54)49-37(29)50-18-25(7)52(26(8)19-50)40(55)56-41(9,10)11/h12-17,22-26,28H,18-21H2,1-11H3/t25-,26+,28-/m0/s1.

What are the key properties of tert-butyl (2S,6R)-4-[(12S)-8-[4-chloro-5-tri(propan-2-yl)silylthiophen-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-chloro-5-tri(propan-2-yl)silylthiophen-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 888.60 g/mol, XLogP of 10.61, 7 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-chloro-5-tri(propan-2-yl)silylthiophen-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 170983967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).