1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate

C119H116Cl4F8N12O20S4 — CID 158931885

About 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate (PubChem CID 158931885) has the molecular formula C119H116Cl4F8N12O20S4 and a molecular weight of 2456.36 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate.

Molecular Properties

• Compound Name: 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate
• PubChem CID: 158931885
• Molecular Formula: C119H116Cl4F8N12O20S4
• Molecular Weight: 2456.36 g/mol
• Exact Mass: 2452.59
• IUPAC Name: 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate
• SMILES: CCCCC(=O)OC(C)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)CCC)c2F)c2cc(-c3ccc(Cl)cc3)cnc21.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C3CCCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(OC(=O)CC)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C31H30ClF2N3O5S.2C30H30ClF2N3O5S.C28H26ClF2N3O5S/c1-3-14-43(40,41)36-26-13-12-25(33)27(28(26)34)29(38)24-17-37(18(2)42-31(39)20-6-4-5-7-20)30-23(24)15-21(16-35-30)19-8-10-22(32)11-9-19;1-5-13-42(39,40)35-24-12-11-23(32)26(27(24)33)28(38)22-16-36(30(17(3)4)41-25(37)6-2)29-21(22)14-19(15-34-29)18-7-9-20(31)10-8-18;1-4-6-7-26(37)41-18(3)36-17-23(22-15-20(16-34-30(22)36)19-8-10-21(31)11-9-19)29(38)27-24(32)12-13-25(28(27)33)35-42(39,40)14-5-2;1-4-12-40(37,38)33-23-11-10-22(30)25(26(23)31)27(36)21-15-34(16(3)39-24(35)5-2)28-20(21)13-18(14-32-28)17-6-8-19(29)9-7-17/h8-13,15-18,20,36H,3-7,14H2,1-2H3;7-12,14-17,30,35H,5-6,13H2,1-4H3;8-13,15-18,35H,4-7,14H2,1-3H3;6-11,13-16,33H,4-5,12H2,1-3H3
• InChIKey: JJDYQHUBSKUSQK-UHFFFAOYSA-N
• XLogP: 28.15
• TPSA: 429.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2456.36
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?

The IUPAC name of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate (CID 158931885) is 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate.

What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?

The canonical SMILES for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate is CCCCC(=O)OC(C)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)CCC)c2F)c2cc(-c3ccc(Cl)cc3)cnc21.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)C3CCCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(C)OC(=O)CC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(OC(=O)CC)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

What is the InChIKey of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?

The InChIKey is JJDYQHUBSKUSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N3O5S.2C30H30ClF2N3O5S.C28H26ClF2N3O5S/c1-3-14-43(40,41)36-26-13-12-25(33)27(28(26)34)29(38)24-17-37(18(2)42-31(39)20-6-4-5-7-20)30-23(24)15-21(16-35-30)19-8-10-22(32)11-9-19;1-5-13-42(39,40)35-24-12-11-23(32)26(27(24)33)28(38)22-16-36(30(17(3)4)41-25(37)6-2)29-21(22)14-19(15-34-29)18-7-9-20(31)10-8-18;1-4-6-7-26(37)41-18(3)36-17-23(22-15-20(16-34-30(22)36)19-8-10-21(31)11-9-19)29(38)27-24(32)12-13-25(28(27)33)35-42(39,40)14-5-2;1-4-12-40(37,38)33-23-11-10-22(30)25(26(23)31)27(36)21-15-34(16(3)39-24(35)5-2)28-20(21)13-18(14-32-28)17-6-8-19(29)9-7-17/h8-13,15-18,20,36H,3-7,14H2,1-2H3;7-12,14-17,30,35H,5-6,13H2,1-4H3;8-13,15-18,35H,4-7,14H2,1-3H3;6-11,13-16,33H,4-5,12H2,1-3H3.

What are the key properties of 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate?

1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate has a molecular weight of 2456.36 g/mol, XLogP of 28.15, 43 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl cyclopentanecarboxylate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl pentanoate;1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl propanoate;[1-[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylpropyl] propanoate is sourced from PubChem (CID 158931885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).