2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide

C63H54N8O8S2 — CID 157072576

About 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide

2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 157072576) has the molecular formula C63H54N8O8S2 and a molecular weight of 1115.31 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide
• PubChem CID: 157072576
• Molecular Formula: C63H54N8O8S2
• Molecular Weight: 1115.31 g/mol
• Exact Mass: 1114.35
• IUPAC Name: 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(NC(=O)c2ccccc2O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C41H34N4O4S.C22H20N4O4S/c1-28(2)50(48,49)33-24-22-29(23-25-33)35-26-42-39-38(43-35)36(44-40(47)34-20-12-13-21-37(34)46)27-45(39)41(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32;1-13(2)31(29,30)15-9-7-14(8-10-15)17-11-23-21-20(25-17)18(12-24-21)26-22(28)16-5-3-4-6-19(16)27/h3-28,46H,1-2H3,(H,44,47);3-13,27H,1-2H3,(H,23,24)(H,26,28)
• InChIKey: ACPHHJGOHAEQGI-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 239.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.31
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?

The IUPAC name of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 157072576) is 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide.

What is the SMILES notation for 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?

The canonical SMILES for 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)c(NC(=O)c2ccccc2O)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?

The InChIKey is ACPHHJGOHAEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4O4S.C22H20N4O4S/c1-28(2)50(48,49)33-24-22-29(23-25-33)35-26-42-39-38(43-35)36(44-40(47)34-20-12-13-21-37(34)46)27-45(39)41(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32;1-13(2)31(29,30)15-9-7-14(8-10-15)17-11-23-21-20(25-17)18(12-24-21)26-22(28)16-5-3-4-6-19(16)27/h3-28,46H,1-2H3,(H,44,47);3-13,27H,1-2H3,(H,23,24)(H,26,28).

What are the key properties of 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide?

2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 1115.31 g/mol, XLogP of 11.84, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5-tritylpyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 157072576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).