[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride

C113H112Cl8F8N16O20S4 — CID 159179089

About [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride (PubChem CID 159179089) has the molecular formula C113H112Cl8F8N16O20S4 and a molecular weight of 2578.11 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride
• PubChem CID: 159179089
• Molecular Formula: C113H112Cl8F8N16O20S4
• Molecular Weight: 2578.11 g/mol
• Exact Mass: 2572.45
• IUPAC Name: [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CN)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CNC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C31H31ClF2N4O5S.C29H29ClF2N4O5S.C27H25ClF2N4O5S.C26H23ClF2N4O5S.4ClH/c1-2-13-44(41,42)37-26-8-7-25(33)28(29(26)34)30(40)24-17-38(18-43-27(39)14-19-9-11-35-12-10-19)31-23(24)15-21(16-36-31)20-3-5-22(32)6-4-20;1-4-11-42(39,40)35-23-10-9-22(31)24(25(23)32)27(37)21-14-36(15-41-29(38)26(33)16(2)3)28-20(21)12-18(13-34-28)17-5-7-19(30)8-6-17;1-3-10-40(37,38)33-22-9-8-21(29)24(25(22)30)26(36)20-14-34(15-39-23(35)13-31-2)27-19(20)11-17(12-32-27)16-4-6-18(28)7-5-16;1-2-9-39(36,37)32-21-8-7-20(28)23(24(21)29)25(35)19-13-33(14-38-22(34)11-30)26-18(19)10-16(12-31-26)15-3-5-17(27)6-4-15;;;;/h3-8,15-17,19,35,37H,2,9-14,18H2,1H3;5-10,12-14,16,26,35H,4,11,15,33H2,1-3H3;4-9,11-12,14,31,33H,3,10,13,15H2,1-2H3;3-8,10,12-13,32H,2,9,11,14,30H2,1H3;4*1H
• InChIKey: DPCVHNMCAWFLNZ-UHFFFAOYSA-N
• XLogP: 22.31
• TPSA: 505.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2578.11
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride?

The IUPAC name of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride (CID 159179089) is [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride.

What is the SMILES notation for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride?

The canonical SMILES for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)C(N)C(C)C)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CC3CCNCC3)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CN)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(COC(=O)CNC)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.Cl.Cl.Cl.Cl.

What is the InChIKey of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride?

The InChIKey is DPCVHNMCAWFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N4O5S.C29H29ClF2N4O5S.C27H25ClF2N4O5S.C26H23ClF2N4O5S.4ClH/c1-2-13-44(41,42)37-26-8-7-25(33)28(29(26)34)30(40)24-17-38(18-43-27(39)14-19-9-11-35-12-10-19)31-23(24)15-21(16-36-31)20-3-5-22(32)6-4-20;1-4-11-42(39,40)35-23-10-9-22(31)24(25(23)32)27(37)21-14-36(15-41-29(38)26(33)16(2)3)28-20(21)12-18(13-34-28)17-5-7-19(30)8-6-17;1-3-10-40(37,38)33-22-9-8-21(29)24(25(22)30)26(36)20-14-34(15-39-23(35)13-31-2)27-19(20)11-17(12-32-27)16-4-6-18(28)7-5-16;1-2-9-39(36,37)32-21-8-7-20(28)23(24(21)29)25(35)19-13-33(14-38-22(34)11-30)26-18(19)10-16(12-31-26)15-3-5-17(27)6-4-15;;;;/h3-8,15-17,19,35,37H,2,9-14,18H2,1H3;5-10,12-14,16,26,35H,4,11,15,33H2,1-3H3;4-9,11-12,14,31,33H,3,10,13,15H2,1-2H3;3-8,10,12-13,32H,2,9,11,14,30H2,1H3;4*1H.

What are the key properties of [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride?

[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride has a molecular weight of 2578.11 g/mol, XLogP of 22.31, 43 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-aminoacetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-3-methylbutanoate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-(methylamino)acetate;[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-piperidin-4-ylacetate;tetrahydrochloride is sourced from PubChem (CID 159179089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).