2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide

C76H54F2N10O10S2 — CID 162137752

About 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide

2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide (PubChem CID 162137752) has the molecular formula C76H54F2N10O10S2 and a molecular weight of 1369.46 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide
• PubChem CID: 162137752
• Molecular Formula: C76H54F2N10O10S2
• Molecular Weight: 1369.46 g/mol
• Exact Mass: 1368.34
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide
• SMILES: Cc1ncoc1-c1cn(C(=O)N(C)C)c2ncc(-c3ccccc3Oc3ccccc3)cc12.O=S(=O)(c1ccccc1)n1cc(-c2cnco2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3ccc(F)cc3F)cnc21
• InChI: InChI=1S/C28H19N3O4S.C26H22N4O3.C22H13F2N3O3S/c32-36(33,22-11-5-2-6-12-22)31-18-25(27-17-29-19-34-27)24-15-20(16-30-28(24)31)23-13-7-8-14-26(23)35-21-9-3-1-4-10-21;1-17-24(32-16-28-17)22-15-30(26(31)29(2)3)25-21(22)13-18(14-27-25)20-11-7-8-12-23(20)33-19-9-5-4-6-10-19;23-15-6-7-17(20(24)11-15)14-10-18-19(22-25-8-9-30-22)13-27(21(18)26-12-14)31(28,29)16-4-2-1-3-5-16/h1-19H;4-16H,1-3H3;1-13H
• InChIKey: ZJMZPGZZSFJUAQ-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 238.60 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.46
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide (CID 162137752) is 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide is Cc1ncoc1-c1cn(C(=O)N(C)C)c2ncc(-c3ccccc3Oc3ccccc3)cc12.O=S(=O)(c1ccccc1)n1cc(-c2cnco2)c2cc(-c3ccccc3Oc3ccccc3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2ncco2)c2cc(-c3ccc(F)cc3F)cnc21.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide?

The InChIKey is ZJMZPGZZSFJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4S.C26H22N4O3.C22H13F2N3O3S/c32-36(33,22-11-5-2-6-12-22)31-18-25(27-17-29-19-34-27)24-15-20(16-30-28(24)31)23-13-7-8-14-26(23)35-21-9-3-1-4-10-21;1-17-24(32-16-28-17)22-15-30(26(31)29(2)3)25-21(22)13-18(14-27-25)20-11-7-8-12-23(20)33-19-9-5-4-6-10-19;23-15-6-7-17(20(24)11-15)14-10-18-19(22-25-8-9-30-22)13-27(21(18)26-12-14)31(28,29)16-4-2-1-3-5-16/h1-19H;4-16H,1-3H3;1-13H.

What are the key properties of 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide?

2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide has a molecular weight of 1369.46 g/mol, XLogP of 17.25, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;5-[1-(benzenesulfonyl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;N,N-dimethyl-3-(4-methyl-1,3-oxazol-5-yl)-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine-1-carboxamide is sourced from PubChem (CID 162137752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).