3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen

C89H103ClFN17O13S4 — CID 162069696

About 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen

3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen (PubChem CID 162069696) has the molecular formula C89H103ClFN17O13S4 and a molecular weight of 1801.63 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen
• PubChem CID: 162069696
• Molecular Formula: C89H103ClFN17O13S4
• Molecular Weight: 1801.63 g/mol
• Exact Mass: 1799.65
• IUPAC Name: 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(CN)c4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(Cl)c4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4F)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H23N5O3S.C22H19ClN4O3S.C22H19FN4O3S.C22H20N4O4S.11H2/c1-14(2)32(30,31)18-8-6-16(7-9-18)19-12-25-22-21(27-19)20(13-26-22)28-23(29)17-5-3-4-15(10-17)11-24;1-13(2)31(29,30)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(23)10-15;1-13(2)31(29,30)15-9-7-14(8-10-15)18-11-24-21-20(26-18)19(12-25-21)27-22(28)16-5-3-4-6-17(16)23;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;;;;;;;;;;;/h3-10,12-14H,11,24H2,1-2H3,(H,25,26)(H,28,29);2*3-13H,1-2H3,(H,24,25)(H,27,28);3-13,27H,1-2H3,(H,23,24)(H,26,28);11*1H
• InChIKey: ZAXJWWJXYWYTIX-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 465.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.63
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen (CID 162069696) is 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen.

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

The canonical SMILES for 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(CN)c4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(Cl)c4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4F)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is ZAXJWWJXYWYTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S.C22H19ClN4O3S.C22H19FN4O3S.C22H20N4O4S.11H2/c1-14(2)32(30,31)18-8-6-16(7-9-18)19-12-25-22-21(27-19)20(13-26-22)28-23(29)17-5-3-4-15(10-17)11-24;1-13(2)31(29,30)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(23)10-15;1-13(2)31(29,30)15-9-7-14(8-10-15)18-11-24-21-20(26-18)19(12-25-21)27-22(28)16-5-3-4-6-17(16)23;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;;;;;;;;;;;/h3-10,12-14H,11,24H2,1-2H3,(H,25,26)(H,28,29);2*3-13H,1-2H3,(H,24,25)(H,27,28);3-13,27H,1-2H3,(H,23,24)(H,26,28);11*1H.

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

3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen has a molecular weight of 1801.63 g/mol, XLogP of 18.90, 21 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-chloro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;2-hydroxy-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 162069696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).