(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid

C100H76BBrF12N12O13S2 — CID 158598491

About (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid

(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid (PubChem CID 158598491) has the molecular formula C100H76BBrF12N12O13S2 and a molecular weight of 2036.60 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid.

Molecular Properties

• Compound Name: (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid
• PubChem CID: 158598491
• Molecular Formula: C100H76BBrF12N12O13S2
• Molecular Weight: 2036.60 g/mol
• Exact Mass: 2034.42
• IUPAC Name: (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid
• SMILES: C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1F.C=CC(=O)O.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(F)c(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(F)c(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Nc1cc(B(O)O)ccc1F
• InChI: InChI=1S/C27H20F3N3O3S.C23H16F3N3O2.C21H15BrF2N2O3S.C20H14F3N3O.C6H7BFNO2.C3H4O2/c1-15-3-6-19(7-4-15)37(34,35)33-14-22(20-11-18(28)12-24(30)26(20)36-2)21-9-17(13-32-27(21)33)16-5-8-23(29)25(31)10-16;1-3-21(30)29-20-7-12(4-5-18(20)25)13-6-16-17(11-28-23(16)27-10-13)15-8-14(24)9-19(26)22(15)31-2;1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2;1-27-19-13(6-12(21)7-17(19)23)15-9-26-20-14(15)4-11(8-25-20)10-2-3-16(22)18(24)5-10;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(4)5/h3-14H,31H2,1-2H3;3-11H,1H2,2H3,(H,27,28)(H,29,30);3-11H,1-2H3;2-9H,24H2,1H3,(H,25,26);1-3,10-11H,9H2;2H,1H2,(H,4,5)
• InChIKey: HVIDRAIMJIXGKN-UHFFFAOYSA-N
• XLogP: 20.92
• TPSA: 383.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.60
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid?

The IUPAC name of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid (CID 158598491) is (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid.

What is the SMILES notation for (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid?

The canonical SMILES for (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1F.C=CC(=O)O.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(F)c(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(F)c(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Nc1cc(B(O)O)ccc1F.

What is the InChIKey of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid?

The InChIKey is HVIDRAIMJIXGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3S.C23H16F3N3O2.C21H15BrF2N2O3S.C20H14F3N3O.C6H7BFNO2.C3H4O2/c1-15-3-6-19(7-4-15)37(34,35)33-14-22(20-11-18(28)12-24(30)26(20)36-2)21-9-17(13-32-27(21)33)16-5-8-23(29)25(31)10-16;1-3-21(30)29-20-7-12(4-5-18(20)25)13-6-16-17(11-28-23(16)27-10-13)15-8-14(24)9-19(26)22(15)31-2;1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2;1-27-19-13(6-12(21)7-17(19)23)15-9-26-20-14(15)4-11(8-25-20)10-2-3-16(22)18(24)5-10;8-5-2-1-4(7(10)11)3-6(5)9;1-2-3(4)5/h3-14H,31H2,1-2H3;3-11H,1H2,2H3,(H,27,28)(H,29,30);3-11H,1-2H3;2-9H,24H2,1H3,(H,25,26);1-3,10-11H,9H2;2H,1H2,(H,4,5).

What are the key properties of (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid?

(3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid has a molecular weight of 2036.60 g/mol, XLogP of 20.92, 19 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-4-fluorophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoroaniline;N-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluorophenyl]prop-2-enamide;prop-2-enoic acid is sourced from PubChem (CID 158598491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).