(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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide

C101H84BBr4F10N17O15S3 — CID 161336781

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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide

(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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide (PubChem CID 161336781) has the molecular formula C101H84BBr4F10N17O15S3 and a molecular weight of 2392.50 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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide.

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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide
• PubChem CID: 161336781
• Molecular Formula: C101H84BBr4F10N17O15S3
• Molecular Weight: 2392.50 g/mol
• Exact Mass: 2387.22
• 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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide
• SMILES: Brc1cnc2[nH]ccc2c1.CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F.CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(c1c(F)ccc([N+](=O)[O-])c1F)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C24H28BF2N3O5S.C24H21F2N3O3S.C18H16BrF2N3O3S.C14H6BrF2N3O3.C14H8BrF2N3O.C7H5BrN2/c1-7-13(2)36(32,33)30-18-9-8-17(26)19(20(18)27)21(31)16-12-29-22-15(16)10-14(11-28-22)25-34-23(3,4)24(5,6)35-25;1-3-14(2)33(31,32)29-20-10-9-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-16(12-27-24)15-7-5-4-6-8-15;1-3-9(2)28(26,27)24-14-5-4-13(20)15(16(14)21)17(25)12-8-23-18-11(12)6-10(19)7-22-18;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/h8-13,30H,7H2,1-6H3,(H,28,29);4-14,29H,3H2,1-2H3,(H,27,28);4-9,24H,3H2,1-2H3,(H,22,23);1-5H,(H,18,19);1-5H,18H2,(H,19,20);1-4H,(H,9,10)
• InChIKey: VMDDGRFRTCSGET-UHFFFAOYSA-N
• XLogP: 23.05
• TPSA: 483.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2392.50
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide (CID 161336781) 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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide.

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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide is Brc1cnc2[nH]ccc2c1.CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccccc4)cc23)c1F.CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(c1c(F)ccc([N+](=O)[O-])c1F)c1c[nH]c2ncc(Br)cc12.

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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

The InChIKey is VMDDGRFRTCSGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BF2N3O5S.C24H21F2N3O3S.C18H16BrF2N3O3S.C14H6BrF2N3O3.C14H8BrF2N3O.C7H5BrN2/c1-7-13(2)36(32,33)30-18-9-8-17(26)19(20(18)27)21(31)16-12-29-22-15(16)10-14(11-28-22)25-34-23(3,4)24(5,6)35-25;1-3-14(2)33(31,32)29-20-10-9-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-16(12-27-24)15-7-5-4-6-8-15;1-3-9(2)28(26,27)24-14-5-4-13(20)15(16(14)21)17(25)12-8-23-18-11(12)6-10(19)7-22-18;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/h8-13,30H,7H2,1-6H3,(H,28,29);4-14,29H,3H2,1-2H3,(H,27,28);4-9,24H,3H2,1-2H3,(H,22,23);1-5H,(H,18,19);1-5H,18H2,(H,19,20);1-4H,(H,9,10).

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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide?

(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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide has a molecular weight of 2392.50 g/mol, XLogP of 23.05, 25 rotatable bonds, 10 hydrogen bond donors, and 22 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]butane-2-sulfonamide;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;N-[2,4-difluoro-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]butane-2-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]butane-2-sulfonamide is sourced from PubChem (CID 161336781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).