1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)

C97H114Cl8F6N24O5 — CID 159908591

About 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)

1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol) (PubChem CID 159908591) has the molecular formula C97H114Cl8F6N24O5 and a molecular weight of 2093.75 g/mol. Its IUPAC name is 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol).

Molecular Properties

• Compound Name: 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)
• PubChem CID: 159908591
• Molecular Formula: C97H114Cl8F6N24O5
• Molecular Weight: 2093.75 g/mol
• Exact Mass: 2088.68
• IUPAC Name: 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)
• SMILES: CC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCO)C4)C3)cnc12.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCO)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCO)C4)C3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCO)C4)C3)cnc12
• InChI: InChI=1S/C25H30Cl2N6O2.2C24H27Cl2F3N6O.C24H30Cl2N6O/c1-15(20-6-5-19(26)10-21(20)27)33-25-24(23(30-33)16(2)35)28-11-22(29-25)32-13-18(14-32)17-4-3-7-31(12-17)8-9-34;2*1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36;1-15-23-24(32(29-15)16(2)20-6-5-19(25)10-21(20)26)28-22(11-27-23)31-13-18(14-31)17-4-3-7-30(12-17)8-9-33/h5-6,10-11,15,17-18,34H,3-4,7-9,12-14H2,1-2H3;2*4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3;5-6,10-11,16-18,33H,3-4,7-9,12-14H2,1-2H3
• InChIKey: NWWUGHNIOOQHNJ-UHFFFAOYSA-N
• XLogP: 18.08
• TPSA: 298.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.75
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)?

The IUPAC name of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol) (CID 159908591) is 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol).

What is the SMILES notation for 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)?

The canonical SMILES for 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol) is CC(=O)c1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCO)C4)C3)cnc12.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCO)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCO)C4)C3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCO)C4)C3)cnc12.

What is the InChIKey of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)?

The InChIKey is NWWUGHNIOOQHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O2.2C24H27Cl2F3N6O.C24H30Cl2N6O/c1-15(20-6-5-19(26)10-21(20)27)33-25-24(23(30-33)16(2)35)28-11-22(29-25)32-13-18(14-32)17-4-3-7-31(12-17)8-9-34;2*1-14(18-5-4-17(25)9-19(18)26)35-23-21(22(32-35)24(27,28)29)30-10-20(31-23)34-12-16(13-34)15-3-2-6-33(11-15)7-8-36;1-15-23-24(32(29-15)16(2)20-6-5-19(25)10-21(20)26)28-22(11-27-23)31-13-18(14-31)17-4-3-7-30(12-17)8-9-33/h5-6,10-11,15,17-18,34H,3-4,7-9,12-14H2,1-2H3;2*4-5,9-10,14-16,36H,2-3,6-8,11-13H2,1H3;5-6,10-11,16-18,33H,3-4,7-9,12-14H2,1-2H3.

What are the key properties of 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol)?

1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol) has a molecular weight of 2093.75 g/mol, XLogP of 18.08, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]ethanone;2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol;bis(2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol) is sourced from PubChem (CID 159908591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).