3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide

C42H41F5N8O6S2 — CID 161373962

IUPAC3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1ccc(-c2cnc(N)cn2)c(F)c1.CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H20F4N4O2S.C21H21FN4O4S/c1-20(2,3)29-32(30,31)18-7-5-13(21(23,24)25)9-15(18)12-4-6-14(16(22)8-12)17-10-28-19(26)11-27-17;1-21(2,3)26-31(29,30)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,29H,1-3H3,(H2,26,28);4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeyVQVIQCIJMXNNQU-UHFFFAOYSA-N
MW912.96 g/mol
LogP7.93
Rot. Bonds9

About 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide

3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 161373962) has the molecular formula C42H41F5N8O6S2 and a molecular weight of 912.96 g/mol. Its IUPAC name is 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID161373962
Molecular FormulaC42H41F5N8O6S2
Molecular Weight912.96 g/mol
Exact Mass912.25
IUPAC Name3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1ccc(-c2cnc(N)cn2)c(F)c1.CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1
InChIInChI=1S/C21H20F4N4O2S.C21H21FN4O4S/c1-20(2,3)29-32(30,31)18-7-5-13(21(23,24)25)9-15(18)12-4-6-14(16(22)8-12)17-10-28-19(26)11-27-17;1-21(2,3)26-31(29,30)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,29H,1-3H3,(H2,26,28);4-11,26H,1-3H3,(H2,23,24)(H,27,28)
InChIKeyVQVIQCIJMXNNQU-UHFFFAOYSA-N
XLogP7.93
TPSA233.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.96
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

3-Amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
CID 90313440
3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408231
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
3-Amino-6-[4-(2-tert-butylsulfinamoylphenyl)-2-fluorophenyl]pyrazine-2-carboxylic acid
CID 137395833
3-Amino-6-[4-[2-(tert-butylamino)sulfanylphenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid
CID 138711990
3-amino-5-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561311
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;3-amino-6-(4-methylphenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazine-2-carboxamide;4-(trifluoromethylsulfonyl)aniline
CID 157605336
5-[(3R)-4-(4-phenylphenyl)sulfonyl-3-[(4-propylphenyl)methylcarbamoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 67409991
3-Amino-6-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-2-pyrazinecarboxylic acid
CID 68532511
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide
CID 157289385
4-Amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 157328397
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]methanesulfonamide;(4-aminophenyl)methanesulfonamide
CID 157594177

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide (CID 161373962) is 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1ccc(-c2cnc(N)cn2)c(F)c1.CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(=O)O)n2)c(F)c1.
What is the InChIKey of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VQVIQCIJMXNNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2S.C21H21FN4O4S/c1-20(2,3)29-32(30,31)18-7-5-13(21(23,24)25)9-15(18)12-4-6-14(16(22)8-12)17-10-28-19(26)11-27-17;1-21(2,3)26-31(29,30)17-7-5-4-6-13(17)12-8-9-14(15(22)10-12)16-11-24-19(23)18(25-16)20(27)28/h4-11,29H,1-3H3,(H2,26,28);4-11,26H,1-3H3,(H2,23,24)(H,27,28).
What are the key properties of 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide?
3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 912.96 g/mol, XLogP of 7.93, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[2-(tert-butylsulfamoyl)phenyl]-2-fluorophenyl]pyrazine-2-carboxylic acid;2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-tert-butyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 161373962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).