3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H37F3N8O6S — CID 171565787

About 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171565787) has the molecular formula C34H37F3N8O6S and a molecular weight of 742.78 g/mol. Its IUPAC name is 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171565787
• Molecular Formula: C34H37F3N8O6S
• Molecular Weight: 742.78 g/mol
• Exact Mass: 742.25
• IUPAC Name: 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(OC(F)F)cn7)CC6)c5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C34H37F3N8O6S/c35-27-16-26-22(20-45(32(26)48)28-4-5-30(46)41-31(28)47)15-29(27)43-12-10-42(11-13-43)19-21-2-1-3-25(14-21)52(49,50)44-8-6-23(7-9-44)40-34-38-17-24(18-39-34)51-33(36)37/h1-3,14-18,23,28,33H,4-13,19-20H2,(H,38,39,40)(H,41,46,47)
• InChIKey: NVAJQHYONRGGFG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 157.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.78
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171565787) is 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc(OC(F)F)cn7)CC6)c5)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NVAJQHYONRGGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O6S/c35-27-16-26-22(20-45(32(26)48)28-4-5-30(46)41-31(28)47)15-29(27)43-12-10-42(11-13-43)19-21-2-1-3-25(14-21)52(49,50)44-8-6-23(7-9-44)40-34-38-17-24(18-39-34)51-33(36)37/h1-3,14-18,23,28,33H,4-13,19-20H2,(H,38,39,40)(H,41,46,47).

What are the key properties of 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 742.78 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171565787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).