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

IUPAC4-[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
InChIInChI=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)
InChIKeyRVJPIYSHWIDGRT-UHFFFAOYSA-N
MW876.68 g/mol
LogP8.27
Rot. Bonds10

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 Name4-[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 CID118049810
Molecular FormulaC39H36F3IN10O3
Molecular Weight876.68 g/mol
Exact Mass876.20
IUPAC Name4-[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
InChIInChI=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)
InChIKeyRVJPIYSHWIDGRT-UHFFFAOYSA-N
XLogP8.27
TPSA191.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.68
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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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).