1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C54H60BBrF2N8O14P2S2 — CID 157269854

About 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 157269854) has the molecular formula C54H60BBrF2N8O14P2S2 and a molecular weight of 1299.91 g/mol. Its IUPAC name is 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 157269854
• Molecular Formula: C54H60BBrF2N8O14P2S2
• Molecular Weight: 1299.91 g/mol
• Exact Mass: 1298.24
• IUPAC Name: 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC1(C)OB(c2cc(F)ccc2C#N)OC1(C)C.CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1)OCC
• InChI: InChI=1S/C24H24FN4O6PS.C17H21BrN3O6PS.C13H15BFNO2/c1-3-34-36(31,35-4-2)15-37(32,33)19-9-5-16(6-10-19)11-22(30)23-24(27)28-14-21(29-23)20-12-18(25)8-7-17(20)13-26;1-3-26-28(23,27-4-2)11-29(24,25)13-7-5-12(6-8-13)9-14(22)16-17(19)20-10-15(18)21-16;1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-10,12,14H,3-4,11,15H2,1-2H3,(H2,27,28);5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20);5-7H,1-4H3
• InChIKey: AYKINQHBBHQLJW-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 343.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.91
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 157269854) is 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the SMILES notation for 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(F)ccc2C#N)OC1(C)C.CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1)OCC.

What is the InChIKey of 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is AYKINQHBBHQLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN4O6PS.C17H21BrN3O6PS.C13H15BFNO2/c1-3-34-36(31,35-4-2)15-37(32,33)19-9-5-16(6-10-19)11-22(30)23-24(27)28-14-21(29-23)20-12-18(25)8-7-17(20)13-26;1-3-26-28(23,27-4-2)11-29(24,25)13-7-5-12(6-8-13)9-14(22)16-17(19)20-10-15(18)21-16;1-12(2)13(3,4)18-14(17-12)11-7-10(15)6-5-9(11)8-16/h5-10,12,14H,3-4,11,15H2,1-2H3,(H2,27,28);5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20);5-7H,1-4H3.

What are the key properties of 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1299.91 g/mol, XLogP of 9.40, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-6-bromopyrazin-2-yl)-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;2-[5-amino-6-[2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]acetyl]pyrazin-2-yl]-4-fluorobenzonitrile;4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 157269854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).