Bexagliflozin

C₂₄H₂₉ClO₇ — CID 25195624

About Bexagliflozin

Bexagliflozin (PubChem CID 25195624) has the molecular formula C₂₄H₂₉ClO₇ and a molecular weight of 464.94 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: Bexagliflozin
• PubChem CID: 25195624
• Molecular Formula: C₂₄H₂₉ClO₇
• Molecular Weight: 464.94 g/mol
• Exact Mass: 464.16
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1
• InChIKey: BTCRKOKVYTVOLU-SJSRKZJXSA-N
• XLogP: 2.00
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.94
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bexagliflozin?

The IUPAC name of Bexagliflozin (CID 25195624) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for Bexagliflozin?

The canonical SMILES for Bexagliflozin is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of Bexagliflozin?

The InChIKey is BTCRKOKVYTVOLU-SJSRKZJXSA-N. The full InChI is InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1.

What are the key properties of Bexagliflozin?

Bexagliflozin has a molecular weight of 464.94 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Bexagliflozin is sourced from PubChem (CID 25195624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25195624 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5708 — approved-drug record (CC BY-SA 4.0)

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