N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

C137H114F12N20O17S6 — CID 161485447

About N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (PubChem CID 161485447) has the molecular formula C137H114F12N20O17S6 and a molecular weight of 2732.92 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.

Molecular Properties

• Compound Name: N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
• PubChem CID: 161485447
• Molecular Formula: C137H114F12N20O17S6
• Molecular Weight: 2732.92 g/mol
• Exact Mass: 2730.68
• IUPAC Name: N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
• SMILES: CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)c1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCOCC6)s5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnc(N6CCOCC6)s5)cc34)cc2O1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)c2O1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)c2O1
• InChI: InChI=1S/C25H23F2N3O4S.C24H21F2N3O2S.C23H19F2N3O3S.C23H19F2N3O2S.2C21H16F2N4O3S/c1-24(2,3)30(4)35(31,32)17-8-5-7-15(11-17)16-12-19-20(14-29-23(19)28-13-16)18-9-6-10-21-22(18)34-25(26,27)33-21;25-24(26)30-20-6-4-5-17(22(20)31-24)19-13-28-23-18(19)11-15(12-27-23)21-8-7-16(32-21)14-29-9-2-1-3-10-29;24-23(25)30-19-3-1-14(10-20(19)31-23)18-12-27-22-17(18)9-15(11-26-22)21-4-2-16(32-21)13-28-5-7-29-8-6-28;24-23(25)29-19-5-3-4-16(21(19)30-23)18-12-27-22-17(18)10-14(11-26-22)20-7-6-15(31-20)13-28-8-1-2-9-28;22-21(23)29-16-2-1-12(8-17(16)30-21)15-10-25-19-14(15)7-13(9-24-19)18-11-26-20(31-18)27-3-5-28-6-4-27;22-21(23)29-17-3-1-2-13(18(17)30-21)15-10-25-19-14(15)8-12(9-24-19)16-11-31-20(26-16)27-4-6-28-7-5-27/h5-14H,1-4H3,(H,28,29);4-8,11-13H,1-3,9-10,14H2,(H,27,28);1-4,9-12H,5-8,13H2,(H,26,27);3-7,10-12H,1-2,8-9,13H2,(H,26,27);1-2,7-11H,3-6H2,(H,24,25);1-3,8-11H,4-7H2,(H,24,25)
• InChIKey: WEXLOBULRYPDAU-UHFFFAOYSA-N
• XLogP: 31.91
• TPSA: 389.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2732.92
LogP ≤ 5	31.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?

The IUPAC name of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (CID 161485447) is N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.

What is the SMILES notation for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?

The canonical SMILES for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)c1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCOCC6)s5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnc(N6CCOCC6)s5)cc34)cc2O1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)c2O1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)c2O1.FC1(F)Oc2cccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)c2O1.

What is the InChIKey of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?

The InChIKey is WEXLOBULRYPDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4S.C24H21F2N3O2S.C23H19F2N3O3S.C23H19F2N3O2S.2C21H16F2N4O3S/c1-24(2,3)30(4)35(31,32)17-8-5-7-15(11-17)16-12-19-20(14-29-23(19)28-13-16)18-9-6-10-21-22(18)34-25(26,27)33-21;25-24(26)30-20-6-4-5-17(22(20)31-24)19-13-28-23-18(19)11-15(12-27-23)21-8-7-16(32-21)14-29-9-2-1-3-10-29;24-23(25)30-19-3-1-14(10-20(19)31-23)18-12-27-22-17(18)9-15(11-26-22)21-4-2-16(32-21)13-28-5-7-29-8-6-28;24-23(25)29-19-5-3-4-16(21(19)30-23)18-12-27-22-17(18)10-14(11-26-22)20-7-6-15(31-20)13-28-8-1-2-9-28;22-21(23)29-16-2-1-12(8-17(16)30-21)15-10-25-19-14(15)7-13(9-24-19)18-11-26-20(31-18)27-3-5-28-6-4-27;22-21(23)29-17-3-1-2-13(18(17)30-21)15-10-25-19-14(15)8-12(9-24-19)16-11-31-20(26-16)27-4-6-28-7-5-27/h5-14H,1-4H3,(H,28,29);4-8,11-13H,1-3,9-10,14H2,(H,27,28);1-4,9-12H,5-8,13H2,(H,26,27);3-7,10-12H,1-2,8-9,13H2,(H,26,27);1-2,7-11H,3-6H2,(H,24,25);1-3,8-11H,4-7H2,(H,24,25).

What are the key properties of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?

N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine has a molecular weight of 2732.92 g/mol, XLogP of 31.91, 22 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[[5-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 161485447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).