2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide

C47H39FN6O2 — CID 22480329

About 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide (PubChem CID 22480329) has the molecular formula C47H39FN6O2 and a molecular weight of 738.87 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide
• PubChem CID: 22480329
• Molecular Formula: C47H39FN6O2
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.31
• IUPAC Name: 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide
• SMILES: O=C(Cc1ccc(F)cc1)Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1
• InChI: InChI=1S/C47H39FN6O2/c48-39-25-22-33(23-26-39)29-43(55)50-40-20-12-13-34(30-40)45-41-31-35(24-27-42(41)54(51-45)44-21-10-11-28-56-44)46-49-32-53(52-46)47(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38/h1-9,12-20,22-27,30-32,44H,10-11,21,28-29H2,(H,50,55)
• InChIKey: AUUKHJFTFUDYDZ-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide (CID 22480329) is 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide is O=C(Cc1ccc(F)cc1)Nc1cccc(-c2nn(C3CCCCO3)c3ccc(-c4ncn(C(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc23)c1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide?

The InChIKey is AUUKHJFTFUDYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39FN6O2/c48-39-25-22-33(23-26-39)29-43(55)50-40-20-12-13-34(30-40)45-41-31-35(24-27-42(41)54(51-45)44-21-10-11-28-56-44)46-49-32-53(52-46)47(36-14-4-1-5-15-36,37-16-6-2-7-17-37)38-18-8-3-9-19-38/h1-9,12-20,22-27,30-32,44H,10-11,21,28-29H2,(H,50,55).

What are the key properties of 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide?

2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide has a molecular weight of 738.87 g/mol, XLogP of 9.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[3-[1-(oxan-2-yl)-5-(1-trityl-1,2,4-triazol-3-yl)indazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 22480329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).