1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C123H108B3Br2Cl3F8N14O18S6 — CID 161218362

About 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161218362) has the molecular formula C123H108B3Br2Cl3F8N14O18S6 and a molecular weight of 2713.29 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161218362
• Molecular Formula: C123H108B3Br2Cl3F8N14O18S6
• Molecular Weight: 2713.29 g/mol
• Exact Mass: 2708.39
• IUPAC Name: 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.O=C(NCc1ccc(-c2c[nH]c3nccc(Cl)c23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1ccc(-c2cn(SOOc3ccccc3)c3nccc(Cl)c23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1ccc(Br)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)ccnc21
• InChI: InChI=1S/C31H21ClF2N4O4S2.C25H17ClF2N4O2S.C24H25BF2N2O4S.C18H13BrF2N2O2S.C13H8BrClN2O2S.C12H24B2O4/c32-24-12-13-35-29-28(24)23(18-38(29)44-42-41-20-5-2-1-3-6-20)27-11-9-21(43-27)16-36-30(39)22-7-4-14-37(31(22)40)17-19-8-10-25(33)26(34)15-19;26-18-7-8-29-23-22(18)17(12-30-23)21-6-4-15(35-21)11-31-24(33)16-2-1-9-32(25(16)34)13-14-3-5-19(27)20(28)10-14;1-23(2)24(3,4)33-25(32-23)20-10-8-16(34-20)13-28-21(30)17-6-5-11-29(22(17)31)14-15-7-9-18(26)19(27)12-15;19-16-6-4-12(26-16)9-22-17(24)13-2-1-7-23(18(13)25)10-11-3-5-14(20)15(21)8-11;14-10-8-17(13-12(10)11(15)6-7-16-13)20(18,19)9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-15,18H,16-17H2,(H,36,39);1-10,12H,11,13H2,(H,29,30)(H,31,33);5-12H,13-14H2,1-4H3,(H,28,30);1-8H,9-10H2,(H,22,24);1-8H;1-8H3
• InChIKey: UXEDCJKNIGEGEN-UHFFFAOYSA-N
• XLogP: 25.95
• TPSA: 376.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2713.29
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161218362) is 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)s2)OC1(C)C.O=C(NCc1ccc(-c2c[nH]c3nccc(Cl)c23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1ccc(-c2cn(SOOc3ccccc3)c3nccc(Cl)c23)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1ccc(Br)s1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(Br)c2c(Cl)ccnc21.

What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is UXEDCJKNIGEGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF2N4O4S2.C25H17ClF2N4O2S.C24H25BF2N2O4S.C18H13BrF2N2O2S.C13H8BrClN2O2S.C12H24B2O4/c32-24-12-13-35-29-28(24)23(18-38(29)44-42-41-20-5-2-1-3-6-20)27-11-9-21(43-27)16-36-30(39)22-7-4-14-37(31(22)40)17-19-8-10-25(33)26(34)15-19;26-18-7-8-29-23-22(18)17(12-30-23)21-6-4-15(35-21)11-31-24(33)16-2-1-9-32(25(16)34)13-14-3-5-19(27)20(28)10-14;1-23(2)24(3,4)33-25(32-23)20-10-8-16(34-20)13-28-21(30)17-6-5-11-29(22(17)31)14-15-7-9-18(26)19(27)12-15;19-16-6-4-12(26-16)9-22-17(24)13-2-1-7-23(18(13)25)10-11-3-5-14(20)15(21)8-11;14-10-8-17(13-12(10)11(15)6-7-16-13)20(18,19)9-4-2-1-3-5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h1-15,18H,16-17H2,(H,36,39);1-10,12H,11,13H2,(H,29,30)(H,31,33);5-12H,13-14H2,1-4H3,(H,28,30);1-8H,9-10H2,(H,22,24);1-8H;1-8H3.

What are the key properties of 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2713.29 g/mol, XLogP of 25.95, 30 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-bromo-4-chloropyrrolo[2,3-b]pyridine;N-[(5-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;N-[[5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161218362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).