(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride

C113H86BBr4Cl4F15N16O23S3 — CID 167646520

About (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride

(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride (PubChem CID 167646520) has the molecular formula C113H86BBr4Cl4F15N16O23S3 and a molecular weight of 2890.44 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride
• PubChem CID: 167646520
• Molecular Formula: C113H86BBr4Cl4F15N16O23S3
• Molecular Weight: 2890.44 g/mol
• Exact Mass: 2883.06
• IUPAC Name: (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride
• SMILES: Brc1cnc2[nH]ccc2c1.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(Cl)C(=O)Cl.O=C(Cl)c1c(F)ccc([N+](=O)[O-])c1F.O=C(O)c1c(F)ccc([N+](=O)[O-])c1F.O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(F)cc3)cc12.O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(Br)cc12.O=C(c1c(F)ccc([N+](=O)[O-])c1F)c1c[nH]c2ncc(Br)cc12.O=S(=O)(Cl)Cc1ccccc1.OB(O)c1ccc(F)cc1.[2H]CF.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H18F3N3O3S.C21H14BrF2N3O3S.C14H6BrF2N3O3.C14H8BrF2N3O.C7H5BrN2.C7H2ClF2NO3.C7H7ClO2S.C7H3F2NO4.C6H6BFO2.C2Cl2O2.CH3F.7H2/c28-19-8-6-17(7-9-19)18-12-20-21(14-32-27(20)31-13-18)26(34)24-22(29)10-11-23(25(24)30)33-37(35,36)15-16-4-2-1-3-5-16;22-13-8-14-15(10-26-21(14)25-9-13)20(28)18-16(23)6-7-17(19(18)24)27-31(29,30)11-12-4-2-1-3-5-12;15-6-3-7-8(5-19-14(7)18-4-6)13(21)11-9(16)1-2-10(12(11)17)20(22)23;15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17;8-6-3-5-1-2-9-7(5)10-4-6;8-7(12)5-3(9)1-2-4(6(5)10)11(13)14;8-11(9,10)6-7-4-2-1-3-5-7;8-3-1-2-4(10(13)14)6(9)5(3)7(11)12;8-6-3-1-5(2-4-6)7(9)10;3-1(5)2(4)6;1-2;;;;;;;/h1-14,33H,15H2,(H,31,32);1-10,27H,11H2,(H,25,26);1-5H,(H,18,19);1-5H,18H2,(H,19,20);1-4H,(H,9,10);1-2H;1-5H,6H2;1-2H,(H,11,12);1-4,9-10H;;1H3;7*1H/i;;;;;;;;;;1D
• InChIKey: PYIIPMFMGIHRNA-OOCFWTEGSA-N
• XLogP: 27.99
• TPSA: 622.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2890.44
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride?

The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride (CID 167646520) is (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride is Brc1cnc2[nH]ccc2c1.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(Cl)C(=O)Cl.O=C(Cl)c1c(F)ccc([N+](=O)[O-])c1F.O=C(O)c1c(F)ccc([N+](=O)[O-])c1F.O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(F)cc3)cc12.O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(Br)cc12.O=C(c1c(F)ccc([N+](=O)[O-])c1F)c1c[nH]c2ncc(Br)cc12.O=S(=O)(Cl)Cc1ccccc1.OB(O)c1ccc(F)cc1.[2H]CF.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride?

The InChIKey is PYIIPMFMGIHRNA-OOCFWTEGSA-N. The full InChI is InChI=1S/C27H18F3N3O3S.C21H14BrF2N3O3S.C14H6BrF2N3O3.C14H8BrF2N3O.C7H5BrN2.C7H2ClF2NO3.C7H7ClO2S.C7H3F2NO4.C6H6BFO2.C2Cl2O2.CH3F.7H2/c28-19-8-6-17(7-9-19)18-12-20-21(14-32-27(20)31-13-18)26(34)24-22(29)10-11-23(25(24)30)33-37(35,36)15-16-4-2-1-3-5-16;22-13-8-14-15(10-26-21(14)25-9-13)20(28)18-16(23)6-7-17(19(18)24)27-31(29,30)11-12-4-2-1-3-5-12;15-6-3-7-8(5-19-14(7)18-4-6)13(21)11-9(16)1-2-10(12(11)17)20(22)23;15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17;8-6-3-5-1-2-9-7(5)10-4-6;8-7(12)5-3(9)1-2-4(6(5)10)11(13)14;8-11(9,10)6-7-4-2-1-3-5-7;8-3-1-2-4(10(13)14)6(9)5(3)7(11)12;8-6-3-1-5(2-4-6)7(9)10;3-1(5)2(4)6;1-2;;;;;;;/h1-14,33H,15H2,(H,31,32);1-10,27H,11H2,(H,25,26);1-5H,(H,18,19);1-5H,18H2,(H,19,20);1-4H,(H,9,10);1-2H;1-5H,6H2;1-2H,(H,11,12);1-4,9-10H;;1H3;7*1H/i;;;;;;;;;;1D;;;;;;;.

What are the key properties of (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride?

(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride has a molecular weight of 2890.44 g/mol, XLogP of 27.99, 26 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1-phenylmethanesulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;deuterio(fluoro)methane;N-[2,4-difluoro-3-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride;(4-fluorophenyl)boronic acid;molecular hydrogen;oxalyl dichloride;phenylmethanesulfonyl chloride is sourced from PubChem (CID 167646520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).