Selinexor

C₁₇H₁₁F₆N₇O — CID 71481097

About Selinexor

Selinexor (PubChem CID 71481097) has the molecular formula C₁₇H₁₁F₆N₇O and a molecular weight of 443.31 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide.

Molecular Properties

• Compound Name: Selinexor
• PubChem CID: 71481097
• Molecular Formula: C₁₇H₁₁F₆N₇O
• Molecular Weight: 443.31 g/mol
• Exact Mass: 443.09
• IUPAC Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide
• SMILES: O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1
• InChI: InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
• InChIKey: DEVSOMFAQLZNKR-RJRFIUFISA-N
• XLogP: 3.39
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.31
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Selinexor?

The IUPAC name of Selinexor (CID 71481097) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyrazin-2-ylprop-2-enehydrazide.

What is the SMILES notation for Selinexor?

The canonical SMILES for Selinexor is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1.

What is the InChIKey of Selinexor?

The InChIKey is DEVSOMFAQLZNKR-RJRFIUFISA-N. The full InChI is InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-.

What are the key properties of Selinexor?

Selinexor has a molecular weight of 443.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Selinexor is sourced from PubChem (CID 71481097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71481097 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5330 — approved-drug record (CC BY-SA 4.0)

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