3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

C111H94F9N19O11S4 — CID 158668254

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 158668254) has the molecular formula C111H94F9N19O11S4 and a molecular weight of 2169.34 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

• Compound Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• PubChem CID: 158668254
• Molecular Formula: C111H94F9N19O11S4
• Molecular Weight: 2169.34 g/mol
• Exact Mass: 2167.61
• IUPAC Name: 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• SMILES: COc1c(F)cccc1-c1c[nH]c2ncc(-c3csc(N4CCOCC4)n3)cc12.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1
• InChI: InChI=1S/C24H21F2N3O2S.C23H19F2N3O2S.C22H19F2N5O2.C21H16F2N4O3S.C21H19FN4O2S/c25-24(26)30-20-6-4-15(11-21(20)31-24)19-13-28-23-18(19)10-16(12-27-23)22-7-5-17(32-22)14-29-8-2-1-3-9-29;24-23(25)29-19-5-3-14(10-20(19)30-23)18-12-27-22-17(18)9-15(11-26-22)21-6-4-16(31-21)13-28-7-1-2-8-28;23-22(24)30-19-2-1-13(8-20(19)31-22)18-11-27-21-17(18)7-14(9-26-21)15-10-28-29(12-15)16-3-5-25-6-4-16;22-21(23)29-17-2-1-12(8-18(17)30-21)15-10-25-19-14(15)7-13(9-24-19)16-11-31-20(26-16)27-3-5-28-6-4-27;1-27-19-14(3-2-4-17(19)22)16-11-24-20-15(16)9-13(10-23-20)18-12-29-21(25-18)26-5-7-28-8-6-26/h4-7,10-13H,1-3,8-9,14H2,(H,27,28);3-6,9-12H,1-2,7-8,13H2,(H,26,27);1-2,7-12,16,25H,3-6H2,(H,26,27);1-2,7-11H,3-6H2,(H,24,25);2-4,9-12H,5-8H2,1H3,(H,23,24)
• InChIKey: IDPZVIISGAZAIZ-UHFFFAOYSA-N
• XLogP: 25.33
• TPSA: 313.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.34
LogP ≤ 5	25.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

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

The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 158668254) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

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

The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is COc1c(F)cccc1-c1c[nH]c2ncc(-c3csc(N4CCOCC4)n3)cc12.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCC6)s5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5ccc(CN6CCCCC6)s5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)cc2O1.FC1(F)Oc2ccc(-c3c[nH]c4ncc(-c5csc(N6CCOCC6)n5)cc34)cc2O1.

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

The InChIKey is IDPZVIISGAZAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S.C23H19F2N3O2S.C22H19F2N5O2.C21H16F2N4O3S.C21H19FN4O2S/c25-24(26)30-20-6-4-15(11-21(20)31-24)19-13-28-23-18(19)10-16(12-27-23)22-7-5-17(32-22)14-29-8-2-1-3-9-29;24-23(25)29-19-5-3-14(10-20(19)30-23)18-12-27-22-17(18)9-15(11-26-22)21-6-4-16(31-21)13-28-7-1-2-8-28;23-22(24)30-19-2-1-13(8-20(19)31-22)18-11-27-21-17(18)7-14(9-26-21)15-10-28-29(12-15)16-3-5-25-6-4-16;22-21(23)29-17-2-1-12(8-18(17)30-21)15-10-25-19-14(15)7-13(9-24-19)16-11-31-20(26-16)27-3-5-28-6-4-27;1-27-19-14(3-2-4-17(19)22)16-11-24-20-15(16)9-13(10-23-20)18-12-29-21(25-18)26-5-7-28-8-6-26/h4-7,10-13H,1-3,8-9,14H2,(H,27,28);3-6,9-12H,1-2,7-8,13H2,(H,26,27);1-2,7-12,16,25H,3-6H2,(H,26,27);1-2,7-11H,3-6H2,(H,24,25);2-4,9-12H,5-8H2,1H3,(H,23,24).

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

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 2169.34 g/mol, XLogP of 25.33, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine;4-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine;4-[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 158668254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).