1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane

C96H73F5N12O9S5 — CID 158719129

About 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane

1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane (PubChem CID 158719129) has the molecular formula C96H73F5N12O9S5 and a molecular weight of 1794.04 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane
• PubChem CID: 158719129
• Molecular Formula: C96H73F5N12O9S5
• Molecular Weight: 1794.04 g/mol
• Exact Mass: 1792.41
• IUPAC Name: 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane
• SMILES: CC(C)(C)S(C)(C)n1cc(-c2cnco2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.Cn1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(F)cc4F)cc23)c1.O=S(=O)(c1ccccc1)n1cc(-c2cnco2)c2cc(-c3ccccc3F)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccc(F)cc3F)cnc21
• InChI: InChI=1S/C28H29N3O2S.C24H17F2N3O2S.C22H13F2N3O2S2.C22H14FN3O3S/c1-28(2,3)34(4,5)31-18-24(26-17-29-19-32-26)23-15-20(16-30-27(23)31)22-13-9-10-14-25(22)33-21-11-7-6-8-12-21;1-28-10-9-16(14-28)22-15-29(32(30,31)19-5-3-2-4-6-19)24-21(22)11-17(13-27-24)20-8-7-18(25)12-23(20)26;23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16;23-20-9-5-4-8-17(20)15-10-18-19(21-12-24-14-29-21)13-26(22(18)25-11-15)30(27,28)16-6-2-1-3-7-16/h6-19H,1-5H3;2-15H,1H3;1-13H;1-14H
• InChIKey: IJROLPAESFVMKE-UHFFFAOYSA-N
• XLogP: 23.08
• TPSA: 252.81 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.04
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane?

The IUPAC name of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane (CID 158719129) is 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane?

The canonical SMILES for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane is CC(C)(C)S(C)(C)n1cc(-c2cnco2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.Cn1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(-c4ccc(F)cc4F)cc23)c1.O=S(=O)(c1ccccc1)n1cc(-c2cnco2)c2cc(-c3ccccc3F)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2cncs2)c2cc(-c3ccc(F)cc3F)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane?

The InChIKey is IJROLPAESFVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S.C24H17F2N3O2S.C22H13F2N3O2S2.C22H14FN3O3S/c1-28(2,3)34(4,5)31-18-24(26-17-29-19-32-26)23-15-20(16-30-27(23)31)22-13-9-10-14-25(22)33-21-11-7-6-8-12-21;1-28-10-9-16(14-28)22-15-29(32(30,31)19-5-3-2-4-6-19)24-21(22)11-17(13-27-24)20-8-7-18(25)12-23(20)26;23-15-6-7-17(20(24)9-15)14-8-18-19(21-11-25-13-30-21)12-27(22(18)26-10-14)31(28,29)16-4-2-1-3-5-16;23-20-9-5-4-8-17(20)15-10-18-19(21-12-24-14-29-21)13-26(22(18)25-11-15)30(27,28)16-6-2-1-3-7-16/h6-19H,1-5H3;2-15H,1H3;1-13H;1-14H.

What are the key properties of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane?

1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane has a molecular weight of 1794.04 g/mol, XLogP of 23.08, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-(1-methylpyrrol-3-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;5-[1-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;tert-butyl-dimethyl-[3-(1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-λ4-sulfane is sourced from PubChem (CID 158719129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).