Siponimod

C₂₉H₃₅F₃N₂O₃ — CID 44599207

About Siponimod

Siponimod (PubChem CID 44599207) has the molecular formula C₂₉H₃₅F₃N₂O₃ and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: Siponimod
• PubChem CID: 44599207
• Molecular Formula: C₂₉H₃₅F₃N₂O₃
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
• InChIKey: KIHYPELVXPAIDH-HNSNBQBZSA-N
• XLogP: 6.77
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Siponimod?

The IUPAC name of Siponimod (CID 44599207) is 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for Siponimod?

The canonical SMILES for Siponimod is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.

What is the InChIKey of Siponimod?

The InChIKey is KIHYPELVXPAIDH-HNSNBQBZSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+.

What are the key properties of Siponimod?

Siponimod has a molecular weight of 516.60 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Siponimod is sourced from PubChem (CID 44599207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44599207 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5326 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.