tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C51H63F5N8O4SSi — CID 178018622

About tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178018622) has the molecular formula C51H63F5N8O4SSi and a molecular weight of 1007.26 g/mol. Its IUPAC name is tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 178018622
• Molecular Formula: C51H63F5N8O4SSi
• Molecular Weight: 1007.26 g/mol
• Exact Mass: 1006.44
• IUPAC Name: tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c2sc2nc(OC[C@]4(CN5CCC(CCC#C[Si](C)(C)C)CC5)CC4(F)F)nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c23)c1C(F)(F)F
• InChI: InChI=1S/C51H63F5N8O4SSi/c1-31-24-37-36(25-58-64(37)38-13-8-10-22-66-38)39(41(31)51(54,55)56)42-43-35(16-19-57-42)40-44(62-26-33-14-15-34(27-62)63(33)47(65)68-48(2,3)4)59-46(60-45(40)69-43)67-30-49(28-50(49,52)53)29-61-20-17-32(18-21-61)12-9-11-23-70(5,6)7/h16,19,24-25,32-34,38H,8-10,12-15,17-18,20-22,26-30H2,1-7H3/t33?,34?,38?,49-/m1/s1
• InChIKey: MKPKEEYJUUXQEN-UAKWHOGCSA-N
• XLogP: 11.65
• TPSA: 110.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.26
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178018622) is tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(-c2nccc3c2sc2nc(OC[C@]4(CN5CCC(CCC#C[Si](C)(C)C)CC5)CC4(F)F)nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c23)c1C(F)(F)F.

What is the InChIKey of tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is MKPKEEYJUUXQEN-UAKWHOGCSA-N. The full InChI is InChI=1S/C51H63F5N8O4SSi/c1-31-24-37-36(25-58-64(37)38-13-8-10-22-66-38)39(41(31)51(54,55)56)42-43-35(16-19-57-42)40-44(62-26-33-14-15-34(27-62)63(33)47(65)68-48(2,3)4)59-46(60-45(40)69-43)67-30-49(28-50(49,52)53)29-61-20-17-32(18-21-61)12-9-11-23-70(5,6)7/h16,19,24-25,32-34,38H,8-10,12-15,17-18,20-22,26-30H2,1-7H3/t33?,34?,38?,49-/m1/s1.

What are the key properties of tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1007.26 g/mol, XLogP of 11.65, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[[(1R)-2,2-difluoro-1-[[4-(4-trimethylsilylbut-3-ynyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-10-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178018622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).