3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

C135H171Cl10N33O7 — CID 161059404

About 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 161059404) has the molecular formula C135H171Cl10N33O7 and a molecular weight of 2722.61 g/mol. Its IUPAC name is 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 161059404
• Molecular Formula: C135H171Cl10N33O7
• Molecular Weight: 2722.61 g/mol
• Exact Mass: 2716.09
• IUPAC Name: 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• SMILES: CC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCC1CCC(=O)O.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC(CCC(=O)O)C4)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCC(=O)O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCC(N)=O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCN)C(C)C3)cnc12
• InChI: InChI=1S/C28H36Cl2N6O2.C27H31Cl2N7O2.C27H35Cl2N7O.C27H34Cl2N6O2.C26H35Cl2N7/c1-17-15-35(12-10-24(17)34-11-4-5-20(16-34)6-9-26(37)38)25-14-31-27-18(2)33-36(28(27)32-25)19(3)22-8-7-21(29)13-23(22)30;1-16-15-34(11-9-23(16)35-10-3-4-19(35)6-8-25(37)38)24-14-31-26-22(13-30)33-36(27(26)32-24)17(2)20-7-5-18(28)12-21(20)29;1-16-15-34(12-10-23(16)35-11-4-5-20(35)7-9-24(30)37)25-14-31-26-17(2)33-36(27(26)32-25)18(3)21-8-6-19(28)13-22(21)29;1-16-15-33(12-10-23(16)34-11-4-5-20(34)7-9-25(36)37)24-14-30-26-17(2)32-35(27(26)31-24)18(3)21-8-6-19(28)13-22(21)29;1-16-15-33(12-9-23(16)34-11-4-5-20(34)8-10-29)24-14-30-25-17(2)32-35(26(25)31-24)18(3)21-7-6-19(27)13-22(21)28/h7-8,13-14,17,19-20,24H,4-6,9-12,15-16H2,1-3H3,(H,37,38);5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H,37,38);6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H2,30,37);6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H,36,37);6-7,13-14,16,18,20,23H,4-5,8-12,15,29H2,1-3H3
• InChIKey: UDESZIMHSRFSRQ-UHFFFAOYSA-N
• XLogP: 26.67
• TPSA: 455.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2722.61
LogP ≤ 5	26.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 161059404) is 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is CC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCC1CCC(=O)O.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC(CCC(=O)O)C4)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCC(=O)O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCC(N)=O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CCN)C(C)C3)cnc12.

What is the InChIKey of 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The InChIKey is UDESZIMHSRFSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O2.C27H31Cl2N7O2.C27H35Cl2N7O.C27H34Cl2N6O2.C26H35Cl2N7/c1-17-15-35(12-10-24(17)34-11-4-5-20(16-34)6-9-26(37)38)25-14-31-27-18(2)33-36(28(27)32-25)19(3)22-8-7-21(29)13-23(22)30;1-16-15-34(11-9-23(16)35-10-3-4-19(35)6-8-25(37)38)24-14-31-26-22(13-30)33-36(27(26)32-24)17(2)20-7-5-18(28)12-21(20)29;1-16-15-34(12-10-23(16)35-11-4-5-20(35)7-9-24(30)37)25-14-31-26-17(2)33-36(27(26)32-25)18(3)21-8-6-19(28)13-22(21)29;1-16-15-33(12-10-23(16)34-11-4-5-20(34)7-9-25(36)37)24-14-30-26-17(2)32-35(27(26)31-24)18(3)21-8-6-19(28)13-22(21)29;1-16-15-33(12-9-23(16)34-11-4-5-20(34)8-10-29)24-14-30-25-17(2)32-35(26(25)31-24)18(3)21-7-6-19(27)13-22(21)28/h7-8,13-14,17,19-20,24H,4-6,9-12,15-16H2,1-3H3,(H,37,38);5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H,37,38);6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H2,30,37);6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H,36,37);6-7,13-14,16,18,20,23H,4-5,8-12,15,29H2,1-3H3.

What are the key properties of 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 2722.61 g/mol, XLogP of 26.67, 34 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid;2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 161059404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).