4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide

C39H36F3IN10O3 — CID 118049810

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide (PubChem CID 118049810) has the molecular formula C39H36F3IN10O3 and a molecular weight of 876.68 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide
• PubChem CID: 118049810
• Molecular Formula: C39H36F3IN10O3
• Molecular Weight: 876.68 g/mol
• Exact Mass: 876.20
• IUPAC Name: 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide
• SMILES: [N-]=[N+]=NCC(c1cc(F)cc(I)c1)N(C(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F
• InChI: InChI=1S/C39H36F3IN10O3/c40-26-13-25(14-27(43)17-26)34(20-49-52-46)53(33-4-2-24(16-30(33)42)36-38(45)48-19-32(51-36)22-7-11-56-12-8-22)39(54)28-3-1-23(15-29(28)41)35-37(44)47-18-31(50-35)21-5-9-55-10-6-21/h1-4,13-19,21-22,34H,5-12,20H2,(H2,44,47)(H2,45,48)
• InChIKey: RVJPIYSHWIDGRT-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 191.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.68
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide?

The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide (CID 118049810) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide is [N-]=[N+]=NCC(c1cc(F)cc(I)c1)N(C(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F.

What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide?

The InChIKey is RVJPIYSHWIDGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3IN10O3/c40-26-13-25(14-27(43)17-26)34(20-49-52-46)53(33-4-2-24(16-30(33)42)36-38(45)48-19-32(51-36)22-7-11-56-12-8-22)39(54)28-3-1-23(15-29(28)41)35-37(44)47-18-31(50-35)21-5-9-55-10-6-21/h1-4,13-19,21-22,34H,5-12,20H2,(H2,44,47)(H2,45,48).

What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide?

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide has a molecular weight of 876.68 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorophenyl]-N-[2-azido-1-(3-fluoro-5-iodophenyl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118049810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).