N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

C50H46FN7O2 — CID 142710439

About N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide

N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (PubChem CID 142710439) has the molecular formula C50H46FN7O2 and a molecular weight of 795.96 g/mol. Its IUPAC name is N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 142710439
• Molecular Formula: C50H46FN7O2
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.37
• IUPAC Name: N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide
• SMILES: CCN(CC)CCOc1ncc(F)c(Nc2ccc3c(c2)c(NC(=O)Cc2ccc(-c4ccccc4)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C50H46FN7O2/c1-3-57(4-2)31-32-60-49-52-35-44(51)48(55-49)53-42-29-30-45-43(34-42)47(54-46(59)33-36-25-27-38(28-26-36)37-17-9-5-10-18-37)56-58(45)50(39-19-11-6-12-20-39,40-21-13-7-14-22-40)41-23-15-8-16-24-41/h5-30,34-35H,3-4,31-33H2,1-2H3,(H,52,53,55)(H,54,56,59)
• InChIKey: PONCXVZSGGQNGW-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide (CID 142710439) is N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is CCN(CC)CCOc1ncc(F)c(Nc2ccc3c(c2)c(NC(=O)Cc2ccc(-c4ccccc4)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

The InChIKey is PONCXVZSGGQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46FN7O2/c1-3-57(4-2)31-32-60-49-52-35-44(51)48(55-49)53-42-29-30-45-43(34-42)47(54-46(59)33-36-25-27-38(28-26-36)37-17-9-5-10-18-37)56-58(45)50(39-19-11-6-12-20-39,40-21-13-7-14-22-40)41-23-15-8-16-24-41/h5-30,34-35H,3-4,31-33H2,1-2H3,(H,52,53,55)(H,54,56,59).

What are the key properties of N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide?

N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide has a molecular weight of 795.96 g/mol, XLogP of 10.12, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[2-(diethylamino)ethoxy]-5-fluoropyrimidin-4-yl]amino]-1-tritylindazol-3-yl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 142710439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).