5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol

C96H86BF6IN12O13S5 — CID 161242058

About 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol

5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol (PubChem CID 161242058) has the molecular formula C96H86BF6IN12O13S5 and a molecular weight of 2027.85 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol.

Molecular Properties

• Compound Name: 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol
• PubChem CID: 161242058
• Molecular Formula: C96H86BF6IN12O13S5
• Molecular Weight: 2027.85 g/mol
• Exact Mass: 2026.41
• IUPAC Name: 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol
• SMILES: C.C.CC1(C)OB(c2ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CO.O=C(CCc1ccc(-c2c[nH]c3nccnc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccnc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2nccnc21
• InChI: InChI=1S/C31H22F2N4O4S2.C25H26BF2NO4S.C25H18F2N4O2S.C12H8IN3O2S.CH4O.2CH4/c32-25-11-8-20(17-26(25)33)18-36-16-4-7-23(31(36)39)27(38)12-9-21-10-13-28(42-21)24-19-37(30-29(24)34-14-15-35-30)43(40,41)22-5-2-1-3-6-22;1-24(2)25(3,4)33-26(32-24)22-12-9-17(34-22)8-11-21(30)18-6-5-13-29(23(18)31)15-16-7-10-19(27)20(28)14-16;26-19-6-3-15(12-20(19)27)14-31-11-1-2-17(25(31)33)21(32)7-4-16-5-8-22(34-16)18-13-30-24-23(18)28-9-10-29-24;13-10-8-16(12-11(10)14-6-7-15-12)19(17,18)9-4-2-1-3-5-9;1-2;;/h1-8,10-11,13-17,19H,9,12,18H2;5-7,9-10,12-14H,8,11,15H2,1-4H3;1-3,5-6,8-13H,4,7,14H2,(H,29,30);1-8H;2H,1H3;2*1H4
• InChIKey: VADIBJKEZQSZHR-UHFFFAOYSA-N
• XLogP: 18.20
• TPSA: 327.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.85
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

The IUPAC name of 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol (CID 161242058) is 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol.

What is the SMILES notation for 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

The canonical SMILES for 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol is C.C.CC1(C)OB(c2ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CO.O=C(CCc1ccc(-c2c[nH]c3nccnc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccnc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2nccnc21.

What is the InChIKey of 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

The InChIKey is VADIBJKEZQSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O4S2.C25H26BF2NO4S.C25H18F2N4O2S.C12H8IN3O2S.CH4O.2CH4/c32-25-11-8-20(17-26(25)33)18-36-16-4-7-23(31(36)39)27(38)12-9-21-10-13-28(42-21)24-19-37(30-29(24)34-14-15-35-30)43(40,41)22-5-2-1-3-6-22;1-24(2)25(3,4)33-26(32-24)22-12-9-17(34-22)8-11-21(30)18-6-5-13-29(23(18)31)15-16-7-10-19(27)20(28)14-16;26-19-6-3-15(12-20(19)27)14-31-11-1-2-17(25(31)33)21(32)7-4-16-5-8-22(34-16)18-13-30-24-23(18)28-9-10-29-24;13-10-8-16(12-11(10)14-6-7-15-12)19(17,18)9-4-2-1-3-5-9;1-2;;/h1-8,10-11,13-17,19H,9,12,18H2;5-7,9-10,12-14H,8,11,15H2,1-4H3;1-3,5-6,8-13H,4,7,14H2,(H,29,30);1-8H;2H,1H3;2*1H4.

What are the key properties of 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol?

5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol has a molecular weight of 2027.85 g/mol, XLogP of 18.20, 25 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonyl)-7-iodopyrrolo[2,3-b]pyrazine;3-[3-[5-[5-(benzenesulfonyl)pyrrolo[2,3-b]pyrazin-7-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(5H-pyrrolo[2,3-b]pyrazin-7-yl)thiophen-2-yl]propanoyl]pyridin-2-one;1-[(3,4-difluorophenyl)methyl]-3-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]propanoyl]pyridin-2-one;methane;methanol is sourced from PubChem (CID 161242058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).