methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

C34H41N7O5Si — CID 71259757

About methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 71259757) has the molecular formula C34H41N7O5Si and a molecular weight of 655.83 g/mol. Its IUPAC name is methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• PubChem CID: 71259757
• Molecular Formula: C34H41N7O5Si
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.29
• IUPAC Name: methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(Cn2cc(NC(=O)c3nn(COCC[Si](C)(C)C)c4cc(-c5cnn(C6CCCCO6)c5)ccc34)cn2)c1
• InChI: InChI=1S/C34H41N7O5Si/c1-44-34(43)26-9-7-8-24(16-26)20-39-22-28(19-35-39)37-33(42)32-29-12-11-25(27-18-36-40(21-27)31-10-5-6-13-46-31)17-30(29)41(38-32)23-45-14-15-47(2,3)4/h7-9,11-12,16-19,21-22,31H,5-6,10,13-15,20,23H2,1-4H3,(H,37,42)
• InChIKey: URTZSXUDROLRBD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 127.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (CID 71259757) is methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc(NC(=O)c3nn(COCC[Si](C)(C)C)c4cc(-c5cnn(C6CCCCO6)c5)ccc34)cn2)c1.

What is the InChIKey of methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The InChIKey is URTZSXUDROLRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5Si/c1-44-34(43)26-9-7-8-24(16-26)20-39-22-28(19-35-39)37-33(42)32-29-12-11-25(27-18-36-40(21-27)31-10-5-6-13-46-31)17-30(29)41(38-32)23-45-14-15-47(2,3)4/h7-9,11-12,16-19,21-22,31H,5-6,10,13-15,20,23H2,1-4H3,(H,37,42).

What are the key properties of methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 655.83 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 71259757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).