[(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate

C25H33N3O7S — CID 165127520

About [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate

[(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate (PubChem CID 165127520) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate
• PubChem CID: 165127520
• Molecular Formula: C25H33N3O7S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.20
• IUPAC Name: [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate
• SMILES: C[C@@H](COCC[C@H](C)OS(C)(=O)=O)Oc1cncc(-c2nn(C3CCCCO3)c3ccc(O)cc23)c1
• InChI: InChI=1S/C25H33N3O7S/c1-17(35-36(3,30)31)9-11-32-16-18(2)34-21-12-19(14-26-15-21)25-22-13-20(29)7-8-23(22)28(27-25)24-6-4-5-10-33-24/h7-8,12-15,17-18,24,29H,4-6,9-11,16H2,1-3H3/t17-,18-,24?/m0/s1
• InChIKey: VWRNNJPZUJGNMA-PJTPHUNSSA-N
• XLogP: 4.04
• TPSA: 122.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate?

The IUPAC name of [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate (CID 165127520) is [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate.

What is the SMILES notation for [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate?

The canonical SMILES for [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate is C[C@@H](COCC[C@H](C)OS(C)(=O)=O)Oc1cncc(-c2nn(C3CCCCO3)c3ccc(O)cc23)c1.

What is the InChIKey of [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate?

The InChIKey is VWRNNJPZUJGNMA-PJTPHUNSSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-17(35-36(3,30)31)9-11-32-16-18(2)34-21-12-19(14-26-15-21)25-22-13-20(29)7-8-23(22)28(27-25)24-6-4-5-10-33-24/h7-8,12-15,17-18,24,29H,4-6,9-11,16H2,1-3H3/t17-,18-,24?/m0/s1.

What are the key properties of [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate?

[(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate has a molecular weight of 519.62 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[(2S)-2-[[5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]-3-pyridinyl]oxy]propoxy]butan-2-yl] methanesulfonate is sourced from PubChem (CID 165127520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).