3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol

C97H78BCl3F6IN9O12S5 — CID 162219272

About 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol

3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol (PubChem CID 162219272) has the molecular formula C97H78BCl3F6IN9O12S5 and a molecular weight of 2080.14 g/mol. Its IUPAC name is 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol.

Molecular Properties

• Compound Name: 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol
• PubChem CID: 162219272
• Molecular Formula: C97H78BCl3F6IN9O12S5
• Molecular Weight: 2080.14 g/mol
• Exact Mass: 2077.25
• IUPAC Name: 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol
• SMILES: CC1(C)OB(c2ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CO.O=C(CCc1ccc(-c2c[nH]c3ncc(Cl)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1ccc(-c2cn(S(=O)c3ccccc3)c3ncc(Cl)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21
• InChI: InChI=1S/C32H22ClF2N3O3S2.C26H18ClF2N3O2S.C25H26BF2NO4S.C13H8ClIN2O2S.CH4O/c33-21-16-25-26(19-38(31(25)36-17-21)43(41)23-5-2-1-3-6-23)30-13-10-22(42-30)9-12-29(39)24-7-4-14-37(32(24)40)18-20-8-11-27(34)28(35)15-20;27-16-11-19-20(13-31-25(19)30-12-16)24-8-5-17(35-24)4-7-23(33)18-2-1-9-32(26(18)34)14-15-3-6-21(28)22(29)10-15;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;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;1-2/h1-8,10-11,13-17,19H,9,12,18H2;1-3,5-6,8-13H,4,7,14H2,(H,30,31);5-7,9-10,12-14H,8,11,15H2,1-4H3;1-8H;2H,1H3
• InChIKey: ZTXAMQGFQXOQFG-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 271.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2080.14
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol?

The IUPAC name of 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol (CID 162219272) is 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol.

What is the SMILES notation for 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol?

The canonical SMILES for 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol is CC1(C)OB(c2ccc(CCC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.CO.O=C(CCc1ccc(-c2c[nH]c3ncc(Cl)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1ccc(-c2cn(S(=O)c3ccccc3)c3ncc(Cl)cc23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21.

What is the InChIKey of 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol?

The InChIKey is ZTXAMQGFQXOQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClF2N3O3S2.C26H18ClF2N3O2S.C25H26BF2NO4S.C13H8ClIN2O2S.CH4O/c33-21-16-25-26(19-38(31(25)36-17-21)43(41)23-5-2-1-3-6-23)30-13-10-22(42-30)9-12-29(39)24-7-4-14-37(32(24)40)18-20-8-11-27(34)28(35)15-20;27-16-11-19-20(13-31-25(19)30-12-16)24-8-5-17(35-24)4-7-23(33)18-2-1-9-32(26(18)34)14-15-3-6-21(28)22(29)10-15;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;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;1-2/h1-8,10-11,13-17,19H,9,12,18H2;1-3,5-6,8-13H,4,7,14H2,(H,30,31);5-7,9-10,12-14H,8,11,15H2,1-4H3;1-8H;2H,1H3.

What are the key properties of 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol?

3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol has a molecular weight of 2080.14 g/mol, XLogP of 21.03, 25 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[1-(benzenesulfinyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine;3-[3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoyl]-1-[(3,4-difluorophenyl)methyl]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;methanol is sourced from PubChem (CID 162219272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).