2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide

C41H39F5N8O4S2 — CID 123683951

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide
SMILESCCC(C)(Cc1cc(-c2cnc(N)cn2)c(F)cc1-c1ccccc1S(=O)(=O)NC(C)(C)C(F)(F)F)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C41H39F5N8O4S2/c1-5-40(4,54-60(57,58)35-12-8-6-10-26(35)24-14-15-28(31(42)17-24)33-20-51-37(47)22-49-33)19-25-16-30(34-21-52-38(48)23-50-34)32(43)18-29(25)27-11-7-9-13-36(27)59(55,56)53-39(2,3)41(44,45)46/h6-18,20-23,53-54H,5,19H2,1-4H3,(H2,47,51)(H2,48,52)
InChIKeyXBABUDGEMZJPPC-UHFFFAOYSA-N
MW866.94 g/mol
LogP7.69
Rot. Bonds13

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide (PubChem CID 123683951) has the molecular formula C41H39F5N8O4S2 and a molecular weight of 866.94 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide
PubChem CID123683951
Molecular FormulaC41H39F5N8O4S2
Molecular Weight866.94 g/mol
Exact Mass866.25
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide
SMILESCCC(C)(Cc1cc(-c2cnc(N)cn2)c(F)cc1-c1ccccc1S(=O)(=O)NC(C)(C)C(F)(F)F)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
InChIInChI=1S/C41H39F5N8O4S2/c1-5-40(4,54-60(57,58)35-12-8-6-10-26(35)24-14-15-28(31(42)17-24)33-20-51-37(47)22-49-33)19-25-16-30(34-21-52-38(48)23-50-34)32(43)18-29(25)27-11-7-9-13-36(27)59(55,56)53-39(2,3)41(44,45)46/h6-18,20-23,53-54H,5,19H2,1-4H3,(H2,47,51)(H2,48,52)
InChIKeyXBABUDGEMZJPPC-UHFFFAOYSA-N
XLogP7.69
TPSA195.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.94
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide (CID 123683951) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide is CCC(C)(Cc1cc(-c2cnc(N)cn2)c(F)cc1-c1ccccc1S(=O)(=O)NC(C)(C)C(F)(F)F)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide?
The InChIKey is XBABUDGEMZJPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F5N8O4S2/c1-5-40(4,54-60(57,58)35-12-8-6-10-26(35)24-14-15-28(31(42)17-24)33-20-51-37(47)22-49-33)19-25-16-30(34-21-52-38(48)23-50-34)32(43)18-29(25)27-11-7-9-13-36(27)59(55,56)53-39(2,3)41(44,45)46/h6-18,20-23,53-54H,5,19H2,1-4H3,(H2,47,51)(H2,48,52).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide has a molecular weight of 866.94 g/mol, XLogP of 7.69, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[1-[5-(5-aminopyrazin-2-yl)-4-fluoro-2-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]phenyl]phenyl]-2-methylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 123683951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).