1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C105H128Cl8N28O6S2 — CID 157169344

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 157169344) has the molecular formula C105H128Cl8N28O6S2 and a molecular weight of 2226.13 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 157169344
• Molecular Formula: C105H128Cl8N28O6S2
• Molecular Weight: 2226.13 g/mol
• Exact Mass: 2220.75
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: CC(=O)NCCN1CCCC(C2CN(c3cnc4c(C)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(C5CCOCC5)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(C5CCS(=O)(=O)CC5)C4)C3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCNS(C)(=O)=O)C4)C3)cnc12
• InChI: InChI=1S/C27H31Cl2N7O2S.C27H31Cl2N7O.C26H33Cl2N7O.C25H33Cl2N7O2S/c1-17(22-5-4-20(28)11-23(22)29)36-27-26(24(12-30)33-36)31-13-25(32-27)35-15-19(16-35)18-3-2-8-34(14-18)21-6-9-39(37,38)10-7-21;1-17(22-5-4-20(28)11-23(22)29)36-27-26(24(12-30)33-36)31-13-25(32-27)35-15-19(16-35)18-3-2-8-34(14-18)21-6-9-37-10-7-21;1-16-25-26(35(32-16)17(2)22-7-6-21(27)11-23(22)28)31-24(12-30-25)34-14-20(15-34)19-5-4-9-33(13-19)10-8-29-18(3)36;1-16-24-25(34(31-16)17(2)21-7-6-20(26)11-22(21)27)30-23(12-28-24)33-14-19(15-33)18-5-4-9-32(13-18)10-8-29-37(3,35)36/h4-5,11,13,17-19,21H,2-3,6-10,14-16H2,1H3;4-5,11,13,17-19,21H,2-3,6-10,14-16H2,1H3;6-7,11-12,17,19-20H,4-5,8-10,13-15H2,1-3H3,(H,29,36);6-7,11-12,17-19,29H,4-5,8-10,13-15H2,1-3H3
• InChIKey: ANGTYBGRILCEKW-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 366.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.13
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 157169344) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is CC(=O)NCCN1CCCC(C2CN(c3cnc4c(C)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(C5CCOCC5)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(C5CCS(=O)(=O)CC5)C4)C3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCNS(C)(=O)=O)C4)C3)cnc12.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The InChIKey is ANGTYBGRILCEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7O2S.C27H31Cl2N7O.C26H33Cl2N7O.C25H33Cl2N7O2S/c1-17(22-5-4-20(28)11-23(22)29)36-27-26(24(12-30)33-36)31-13-25(32-27)35-15-19(16-35)18-3-2-8-34(14-18)21-6-9-39(37,38)10-7-21;1-17(22-5-4-20(28)11-23(22)29)36-27-26(24(12-30)33-36)31-13-25(32-27)35-15-19(16-35)18-3-2-8-34(14-18)21-6-9-37-10-7-21;1-16-25-26(35(32-16)17(2)22-7-6-21(27)11-23(22)28)31-24(12-30-25)34-14-20(15-34)19-5-4-9-33(13-19)10-8-29-18(3)36;1-16-24-25(34(31-16)17(2)21-7-6-20(26)11-22(21)27)30-23(12-28-24)33-14-19(15-33)18-5-4-9-32(13-18)10-8-29-37(3,35)36/h4-5,11,13,17-19,21H,2-3,6-10,14-16H2,1H3;4-5,11,13,17-19,21H,2-3,6-10,14-16H2,1H3;6-7,11-12,17,19-20H,4-5,8-10,13-15H2,1-3H3,(H,29,36);6-7,11-12,17-19,29H,4-5,8-10,13-15H2,1-3H3.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 2226.13 g/mol, XLogP of 17.36, 25 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(oxan-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 157169344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).