N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate

C56H56BrF6N15O9S3 — CID 158891739

About N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate

N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate (PubChem CID 158891739) has the molecular formula C56H56BrF6N15O9S3 and a molecular weight of 1373.25 g/mol. Its IUPAC name is N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate
• PubChem CID: 158891739
• Molecular Formula: C56H56BrF6N15O9S3
• Molecular Weight: 1373.25 g/mol
• Exact Mass: 1371.26
• IUPAC Name: N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc([C@H](N)C(F)(F)F)cc4)o3)n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc([C@H](NS(=O)C(C)(C)C)C(F)(F)F)cc4)o3)n2)cc1.COC(=O)c1nc(Br)cnc1N
• InChI: InChI=1S/C27H29F3N6O4S2.C23H21F3N6O3S.C6H6BrN3O2/c1-15(2)42(38,39)19-12-10-16(11-13-19)20-14-32-23(31)21(33-20)25-35-34-24(40-25)18-8-6-17(7-9-18)22(27(28,29)30)36-41(37)26(3,4)5;1-12(2)36(33,34)16-9-7-13(8-10-16)17-11-29-20(28)18(30-17)22-32-31-21(35-22)15-5-3-14(4-6-15)19(27)23(24,25)26;1-12-6(11)4-5(8)9-2-3(7)10-4/h6-15,22,36H,1-5H3,(H2,31,32);3-12,19H,27H2,1-2H3,(H2,28,29);2H,1H3,(H2,8,9)/t22-,41?;19-;/m00./s1
• InChIKey: JEIAQGRJXIOCIJ-MZCYGMQGSA-N
• XLogP: 10.07
• TPSA: 382.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.25
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate?

The IUPAC name of N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate (CID 158891739) is N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate.

What is the SMILES notation for N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate?

The canonical SMILES for N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc([C@H](N)C(F)(F)F)cc4)o3)n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc([C@H](NS(=O)C(C)(C)C)C(F)(F)F)cc4)o3)n2)cc1.COC(=O)c1nc(Br)cnc1N.

What is the InChIKey of N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate?

The InChIKey is JEIAQGRJXIOCIJ-MZCYGMQGSA-N. The full InChI is InChI=1S/C27H29F3N6O4S2.C23H21F3N6O3S.C6H6BrN3O2/c1-15(2)42(38,39)19-12-10-16(11-13-19)20-14-32-23(31)21(33-20)25-35-34-24(40-25)18-8-6-17(7-9-18)22(27(28,29)30)36-41(37)26(3,4)5;1-12(2)36(33,34)16-9-7-13(8-10-16)17-11-29-20(28)18(30-17)22-32-31-21(35-22)15-5-3-14(4-6-15)19(27)23(24,25)26;1-12-6(11)4-5(8)9-2-3(7)10-4/h6-15,22,36H,1-5H3,(H2,31,32);3-12,19H,27H2,1-2H3,(H2,28,29);2H,1H3,(H2,8,9)/t22-,41?;19-;/m00./s1.

What are the key properties of N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate?

N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate has a molecular weight of 1373.25 g/mol, XLogP of 10.07, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide;3-[5-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;methyl 3-amino-6-bromopyrazine-2-carboxylate is sourced from PubChem (CID 158891739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).