(2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid

C25H33N3O7S — CID 172723181

About (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid

(2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid (PubChem CID 172723181) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid
• PubChem CID: 172723181
• Molecular Formula: C25H33N3O7S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.20
• IUPAC Name: (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid
• SMILES: C[C@H](COCCO[C@@H](C)c1cncc(-c2nn(C3CCCCO3)c3ccc(O)cc23)c1)CS(=O)(=O)O
• InChI: InChI=1S/C25H33N3O7S/c1-17(16-36(30,31)32)15-33-9-10-34-18(2)19-11-20(14-26-13-19)25-22-12-21(29)6-7-23(22)28(27-25)24-5-3-4-8-35-24/h6-7,11-14,17-18,24,29H,3-5,8-10,15-16H2,1-2H3,(H,30,31,32)/t17-,18+,24?/m1/s1
• InChIKey: GUGNHFZNUVKGNI-IHHKOXMGSA-N
• XLogP: 4.12
• TPSA: 133.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid?

The IUPAC name of (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid (CID 172723181) is (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid.

What is the SMILES notation for (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid?

The canonical SMILES for (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid is C[C@H](COCCO[C@@H](C)c1cncc(-c2nn(C3CCCCO3)c3ccc(O)cc23)c1)CS(=O)(=O)O.

What is the InChIKey of (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid?

The InChIKey is GUGNHFZNUVKGNI-IHHKOXMGSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-17(16-36(30,31)32)15-33-9-10-34-18(2)19-11-20(14-26-13-19)25-22-12-21(29)6-7-23(22)28(27-25)24-5-3-4-8-35-24/h6-7,11-14,17-18,24,29H,3-5,8-10,15-16H2,1-2H3,(H,30,31,32)/t17-,18+,24?/m1/s1.

What are the key properties of (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid?

(2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid has a molecular weight of 519.62 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[(1S)-1-[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]ethoxy]ethoxy]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 172723181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).