7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine

C93H82N16O10S4 — CID 160910666

About 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine

7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine (PubChem CID 160910666) has the molecular formula C93H82N16O10S4 and a molecular weight of 1712.05 g/mol. Its IUPAC name is 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine.

Molecular Properties

• Compound Name: 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
• PubChem CID: 160910666
• Molecular Formula: C93H82N16O10S4
• Molecular Weight: 1712.05 g/mol
• Exact Mass: 1710.53
• IUPAC Name: 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc(-c5ccccc5)no4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccnc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C#Cc4ccccc4)c3n2)cc1.CC(N)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1
• InChI: InChI=1S/C26H25N5O3S.C24H20N4O3S.C23H19N3O2S.C20H18N4O2S/c1-15(2)35(32,33)20-9-7-17(8-10-20)23-14-29-26-25(30-23)21(13-28-26)24-12-22(31-34-24)19-6-4-5-18(11-19)16(3)27;1-15(2)32(29,30)18-10-8-17(9-11-18)21-14-26-24-23(27-21)19(13-25-24)22-12-20(28-31-22)16-6-4-3-5-7-16;1-16(2)29(27,28)20-12-10-18(11-13-20)21-15-25-23-22(26-21)19(14-24-23)9-8-17-6-4-3-5-7-17;1-13(2)27(25,26)16-7-5-14(6-8-16)18-12-23-20-19(24-18)17(11-22-20)15-4-3-9-21-10-15/h4-16H,27H2,1-3H3,(H,28,29);3-15H,1-2H3,(H,25,26);3-7,10-16H,1-2H3,(H,24,25);3-13H,1-2H3,(H,22,23)
• InChIKey: SQSPUOHCYQLPLK-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 393.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.05
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?

The IUPAC name of 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine (CID 160910666) is 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine.

What is the SMILES notation for 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?

The canonical SMILES for 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cc(-c5ccccc5)no4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccnc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C#Cc4ccccc4)c3n2)cc1.CC(N)c1cccc(-c2cc(-c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)on2)c1.

What is the InChIKey of 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?

The InChIKey is SQSPUOHCYQLPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S.C24H20N4O3S.C23H19N3O2S.C20H18N4O2S/c1-15(2)35(32,33)20-9-7-17(8-10-20)23-14-29-26-25(30-23)21(13-28-26)24-12-22(31-34-24)19-6-4-5-18(11-19)16(3)27;1-15(2)32(29,30)18-10-8-17(9-11-18)21-14-26-24-23(27-21)19(13-25-24)22-12-20(28-31-22)16-6-4-3-5-7-16;1-16(2)29(27,28)20-12-10-18(11-13-20)21-15-25-23-22(26-21)19(14-24-23)9-8-17-6-4-3-5-7-17;1-13(2)27(25,26)16-7-5-14(6-8-16)18-12-23-20-19(24-18)17(11-22-20)15-4-3-9-21-10-15/h4-16H,27H2,1-3H3,(H,28,29);3-15H,1-2H3,(H,25,26);3-7,10-16H,1-2H3,(H,24,25);3-13H,1-2H3,(H,22,23).

What are the key properties of 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine?

7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine has a molecular weight of 1712.05 g/mol, XLogP of 18.35, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-phenylethynyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;3-phenyl-5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazole;2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine;1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2-oxazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 160910666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).