tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate

C36H37F2N5O5S — CID 67959888

About tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 67959888) has the molecular formula C36H37F2N5O5S and a molecular weight of 689.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 67959888
• Molecular Formula: C36H37F2N5O5S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.25
• IUPAC Name: tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(-c4c(F)cccc4F)cc23)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C36H37F2N5O5S/c1-22-11-14-25(15-12-22)49(45,46)43-21-27(26-18-23(13-16-31(26)43)33-28(37)9-6-10-29(33)38)30-19-32(47-5)41-34(40-30)39-24-8-7-17-42(20-24)35(44)48-36(2,3)4/h6,9-16,18-19,21,24H,7-8,17,20H2,1-5H3,(H,39,40,41)/t24-/m1/s1
• InChIKey: RNQSFLPFHFZJJN-XMMPIXPASA-N
• XLogP: 7.41
• 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	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 67959888) is tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1cc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccc(-c4c(F)cccc4F)cc23)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is RNQSFLPFHFZJJN-XMMPIXPASA-N. The full InChI is InChI=1S/C36H37F2N5O5S/c1-22-11-14-25(15-12-22)49(45,46)43-21-27(26-18-23(13-16-31(26)43)33-28(37)9-6-10-29(33)38)30-19-32(47-5)41-34(40-30)39-24-8-7-17-42(20-24)35(44)48-36(2,3)4/h6,9-16,18-19,21,24H,7-8,17,20H2,1-5H3,(H,39,40,41)/t24-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 689.79 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-6-methoxypyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67959888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).