tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate

C36H37F2N5O5S — CID 86709789

About tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate (PubChem CID 86709789) has the molecular formula C36H37F2N5O5S and a molecular weight of 689.79 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate
• PubChem CID: 86709789
• Molecular Formula: C36H37F2N5O5S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.25
• IUPAC Name: tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate
• SMILES: COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(-c4c(F)cccc4F)cc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C36H37F2N5O5S/c1-22-9-12-25(13-10-22)49(45,46)43-21-27(26-19-23(11-14-31(26)43)33-28(37)7-6-8-29(33)38)30-20-32(47-5)41-34(40-30)42-17-15-24(16-18-42)39-35(44)48-36(2,3)4/h6-14,19-21,24H,15-18H2,1-5H3,(H,39,44)
• InChIKey: LJUSEBXRPFMRLQ-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate (CID 86709789) is tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate is COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(-c4c(F)cccc4F)cc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?

The InChIKey is LJUSEBXRPFMRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O5S/c1-22-9-12-25(13-10-22)49(45,46)43-21-27(26-19-23(11-14-31(26)43)33-28(37)7-6-8-29(33)38)30-20-32(47-5)41-34(40-30)42-17-15-24(16-18-42)39-35(44)48-36(2,3)4/h6-14,19-21,24H,15-18H2,1-5H3,(H,39,44).

What are the key properties of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 689.79 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86709789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).