2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C34H44F2N6O2Si — CID 68671892

About 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 68671892) has the molecular formula C34H44F2N6O2Si and a molecular weight of 634.85 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 68671892
• Molecular Formula: C34H44F2N6O2Si
• Molecular Weight: 634.85 g/mol
• Exact Mass: 634.33
• IUPAC Name: 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCO[Si](C)(C)C(C)(C)C)c2)CC1
• InChI: InChI=1S/C34H44F2N6O2Si/c1-34(2,3)45(5,6)44-16-11-37-31-22-27(42-14-12-41(4)13-15-42)8-9-28(31)33(43)38-32-29-20-23(7-10-30(29)39-40-32)17-24-18-25(35)21-26(36)19-24/h7-10,18-22,37H,11-17H2,1-6H3,(H2,38,39,40,43)
• InChIKey: BYCDSMLYDWRLDZ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.85
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 68671892) is 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCO[Si](C)(C)C(C)(C)C)c2)CC1.

What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is BYCDSMLYDWRLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N6O2Si/c1-34(2,3)45(5,6)44-16-11-37-31-22-27(42-14-12-41(4)13-15-42)8-9-28(31)33(43)38-32-29-20-23(7-10-30(29)39-40-32)17-24-18-25(35)21-26(36)19-24/h7-10,18-22,37H,11-17H2,1-6H3,(H2,38,39,40,43).

What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 634.85 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 68671892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).