4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid

C30H46N4O7SSi — CID 174204080

About 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid

4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid (PubChem CID 174204080) has the molecular formula C30H46N4O7SSi and a molecular weight of 634.87 g/mol. Its IUPAC name is 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid
• PubChem CID: 174204080
• Molecular Formula: C30H46N4O7SSi
• Molecular Weight: 634.87 g/mol
• Exact Mass: 634.29
• IUPAC Name: 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid
• SMILES: CC(CCOC(C)COc1cncc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)CS(=O)(=O)O
• InChI: InChI=1S/C30H46N4O7SSi/c1-21(20-42(35,36)37)13-15-38-22(2)19-40-27-18-31-17-25(32-27)29-24-16-23(41-43(6,7)30(3,4)5)11-12-26(24)34(33-29)28-10-8-9-14-39-28/h11-12,16-18,21-22,28H,8-10,13-15,19-20H2,1-7H3,(H,35,36,37)
• InChIKey: PZTBHEXMRWUMGI-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 134.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.87
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid?

The IUPAC name of 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid (CID 174204080) is 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid.

What is the SMILES notation for 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid?

The canonical SMILES for 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid is CC(CCOC(C)COc1cncc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)CS(=O)(=O)O.

What is the InChIKey of 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid?

The InChIKey is PZTBHEXMRWUMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O7SSi/c1-21(20-42(35,36)37)13-15-38-22(2)19-40-27-18-31-17-25(32-27)29-24-16-23(41-43(6,7)30(3,4)5)11-12-26(24)34(33-29)28-10-8-9-14-39-28/h11-12,16-18,21-22,28H,8-10,13-15,19-20H2,1-7H3,(H,35,36,37).

What are the key properties of 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid?

4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid has a molecular weight of 634.87 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxypropan-2-yloxy]-2-methylbutane-1-sulfonic acid is sourced from PubChem (CID 174204080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).