5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine

C83H81BBrF3N12O12S5 — CID 161167416

About 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine (PubChem CID 161167416) has the molecular formula C83H81BBrF3N12O12S5 and a molecular weight of 1746.68 g/mol. Its IUPAC name is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine.

Molecular Properties

• Compound Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine
• PubChem CID: 161167416
• Molecular Formula: C83H81BBrF3N12O12S5
• Molecular Weight: 1746.68 g/mol
• Exact Mass: 1744.39
• IUPAC Name: 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine
• SMILES: CC1(C)OB(c2cnc(N3CCOCC3)s2)OC1(C)C.COc1c(F)cccc1-c1c[nH]c2ncc(-c3cnc(N4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc(N4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12
• InChI: InChI=1S/C28H25FN4O4S2.C21H16BrFN2O3S.C21H19FN4O2S.C13H21BN2O3S/c1-18-6-8-20(9-7-18)39(34,35)33-17-23(21-4-3-5-24(29)26(21)36-2)22-14-19(15-30-27(22)33)25-16-31-28(38-25)32-10-12-37-13-11-32;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;1-27-19-14(3-2-4-17(19)22)16-11-24-20-15(16)9-13(10-23-20)18-12-25-21(29-18)26-5-7-28-8-6-26;1-12(2)13(3,4)19-14(18-12)10-9-15-11(20-10)16-5-7-17-8-6-16/h3-9,14-17H,10-13H2,1-2H3;3-12H,1-2H3;2-4,9-12H,5-8H2,1H3,(H,23,24);9H,5-8H2,1-4H3
• InChIKey: UQSPJQXDSIFAMH-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 254.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.68
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

The IUPAC name of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine (CID 161167416) is 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine.

What is the SMILES notation for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

The canonical SMILES for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine is CC1(C)OB(c2cnc(N3CCOCC3)s2)OC1(C)C.COc1c(F)cccc1-c1c[nH]c2ncc(-c3cnc(N4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc(N4CCOCC4)s3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.

What is the InChIKey of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

The InChIKey is UQSPJQXDSIFAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4S2.C21H16BrFN2O3S.C21H19FN4O2S.C13H21BN2O3S/c1-18-6-8-20(9-7-18)39(34,35)33-17-23(21-4-3-5-24(29)26(21)36-2)22-14-19(15-30-27(22)33)25-16-31-28(38-25)32-10-12-37-13-11-32;1-13-6-8-15(9-7-13)29(26,27)25-12-18(17-10-14(22)11-24-21(17)25)16-4-3-5-19(23)20(16)28-2;1-27-19-14(3-2-4-17(19)22)16-11-24-20-15(16)9-13(10-23-20)18-12-25-21(29-18)26-5-7-28-8-6-26;1-12(2)13(3,4)19-14(18-12)10-9-15-11(20-10)16-5-7-17-8-6-16/h3-9,14-17H,10-13H2,1-2H3;3-12H,1-2H3;2-4,9-12H,5-8H2,1H3,(H,23,24);9H,5-8H2,1-4H3.

What are the key properties of 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine?

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine has a molecular weight of 1746.68 g/mol, XLogP of 16.13, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 161167416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).