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

C35H35F2N5O4S — CID 67959582

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

tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 67959582) has the molecular formula C35H35F2N5O4S and a molecular weight of 659.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 67959582
• Molecular Formula: C35H35F2N5O4S
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.24
• IUPAC Name: tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nccc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1
• InChI: InChI=1S/C35H35F2N5O4S/c1-22-10-13-25(14-11-22)47(44,45)42-21-27(26-19-23(12-15-30(26)42)32-28(36)8-5-9-29(32)37)33-38-17-16-31(40-33)39-24-7-6-18-41(20-24)34(43)46-35(2,3)4/h5,8-17,19,21,24H,6-7,18,20H2,1-4H3,(H,38,39,40)/t24-/m1/s1
• InChIKey: XHFWAHNKRKTSPY-XMMPIXPASA-N
• XLogP: 7.40
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 67959582) is tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3nccc(N[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(-c4c(F)cccc4F)ccc32)cc1.

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

The InChIKey is XHFWAHNKRKTSPY-XMMPIXPASA-N. The full InChI is InChI=1S/C35H35F2N5O4S/c1-22-10-13-25(14-11-22)47(44,45)42-21-27(26-19-23(12-15-30(26)42)32-28(36)8-5-9-29(32)37)33-38-17-16-31(40-33)39-24-7-6-18-41(20-24)34(43)46-35(2,3)4/h5,8-17,19,21,24H,6-7,18,20H2,1-4H3,(H,38,39,40)/t24-/m1/s1.

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

tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 659.76 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67959582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).