4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)

C₁₃₃H₁₆₃F₆N₂₅O₅S₆ — CID 159075524

About 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)

4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (PubChem CID 159075524) has the molecular formula C₁₃₃H₁₆₃F₆N₂₅O₅S₆ and a molecular weight of 2498.33 g/mol. Its IUPAC name is 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

Molecular Properties

• Compound Name: 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• PubChem CID: 159075524
• Molecular Formula: C₁₃₃H₁₆₃F₆N₂₅O₅S₆
• Molecular Weight: 2498.33 g/mol
• Exact Mass: 2496.15
• IUPAC Name: 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
• SMILES: CN1CCC(c2csc(-c3c[nH]c4ncc(C5CCC(N6CCOCC6)CC5)cc34)n2)CC1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1.FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1
• InChI: InChI=1S/C26H35N5OS.2C22H28N4OS.2C21H23F3N4OS.C21H26N4S/c1-30-8-6-19(7-9-30)24-17-33-26(29-24)23-16-28-25-22(23)14-20(15-27-25)18-2-4-21(5-3-18)31-10-12-32-13-11-31;2*1-15-25-21(14-28-15)20-13-24-22-19(20)11-17(12-23-22)16-3-5-18(6-4-16)26-7-2-9-27-10-8-26;2*22-21(23,24)18-12-30-20(27-18)17-11-26-19-16(17)9-14(10-25-19)13-1-3-15(4-2-13)28-5-7-29-8-6-28;1-14-24-20(13-26-14)19-12-23-21-18(19)10-16(11-22-21)15-4-6-17(7-5-15)25-8-2-3-9-25/h14-19,21H,2-13H2,1H3,(H,27,28);2*11-14,16,18H,2-10H2,1H3,(H,23,24);2*9-13,15H,1-8H2,(H,25,26);10-13,15,17H,2-9H2,1H3,(H,22,23)
• InChIKey: KAEUHPCBVORBEQ-UHFFFAOYSA-N
• XLogP: 29.58
• TPSA: 318.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2498.33
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

The IUPAC name of 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) (CID 159075524) is 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine).

What is the SMILES notation for 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

The canonical SMILES for 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is CN1CCC(c2csc(-c3c[nH]c4ncc(C5CCC(N6CCOCC6)CC5)cc34)n2)CC1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.Cc1nc(-c2c[nH]c3ncc(C4CCC(N5CCCOCC5)CC4)cc23)cs1.FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1.FC(F)(F)c1csc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)n1.

What is the InChIKey of 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

The InChIKey is KAEUHPCBVORBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5OS.2C22H28N4OS.2C21H23F3N4OS.C21H26N4S/c1-30-8-6-19(7-9-30)24-17-33-26(29-24)23-16-28-25-22(23)14-20(15-27-25)18-2-4-21(5-3-18)31-10-12-32-13-11-31;2*1-15-25-21(14-28-15)20-13-24-22-19(20)11-17(12-23-22)16-3-5-18(6-4-16)26-7-2-9-27-10-8-26;2*22-21(23,24)18-12-30-20(27-18)17-11-26-19-16(17)9-14(10-25-19)13-1-3-15(4-2-13)28-5-7-29-8-6-28;1-14-24-20(13-26-14)19-12-23-21-18(19)10-16(11-22-21)15-4-6-17(7-5-15)25-8-2-3-9-25/h14-19,21H,2-13H2,1H3,(H,27,28);2*11-14,16,18H,2-10H2,1H3,(H,23,24);2*9-13,15H,1-8H2,(H,25,26);10-13,15,17H,2-9H2,1H3,(H,22,23).

What are the key properties of 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)?

4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) has a molecular weight of 2498.33 g/mol, XLogP of 29.58, 19 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-methyl-4-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole;bis(4-[4-[3-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine) is sourced from PubChem (CID 159075524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159075524 — identifiers, structure, computed properties (public domain)

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