2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate

C29H46N4O7SSi — CID 165127143

About 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate

2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate (PubChem CID 165127143) has the molecular formula C29H46N4O7SSi and a molecular weight of 622.86 g/mol. Its IUPAC name is 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate
• PubChem CID: 165127143
• Molecular Formula: C29H46N4O7SSi
• Molecular Weight: 622.86 g/mol
• Exact Mass: 622.29
• IUPAC Name: 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate
• SMILES: C[C@H](COCCn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cn1)OCCOS(C)(=O)=O
• InChI: InChI=1S/C29H46N4O7SSi/c1-22(37-16-17-39-41(5,34)35)21-36-15-13-32-20-23(19-30-32)28-25-18-24(40-42(6,7)29(2,3)4)11-12-26(25)33(31-28)27-10-8-9-14-38-27/h11-12,18-20,22,27H,8-10,13-17,21H2,1-7H3/t22-,27?/m1/s1
• InChIKey: NNBKCQZNSCJJDH-XVPAFAEQSA-N
• XLogP: 5.38
• TPSA: 115.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.86
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate?

The IUPAC name of 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate (CID 165127143) is 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate.

What is the SMILES notation for 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate?

The canonical SMILES for 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate is C[C@H](COCCn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cn1)OCCOS(C)(=O)=O.

What is the InChIKey of 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate?

The InChIKey is NNBKCQZNSCJJDH-XVPAFAEQSA-N. The full InChI is InChI=1S/C29H46N4O7SSi/c1-22(37-16-17-39-41(5,34)35)21-36-15-13-32-20-23(19-30-32)28-25-18-24(40-42(6,7)29(2,3)4)11-12-26(25)33(31-28)27-10-8-9-14-38-27/h11-12,18-20,22,27H,8-10,13-17,21H2,1-7H3/t22-,27?/m1/s1.

What are the key properties of 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate?

2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate has a molecular weight of 622.86 g/mol, XLogP of 5.38, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazol-1-yl]ethoxy]propan-2-yl]oxyethyl methanesulfonate is sourced from PubChem (CID 165127143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).