1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid

C132H162Cl10F3N31O8 — CID 157300572

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid

1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid (PubChem CID 157300572) has the molecular formula C132H162Cl10F3N31O8 and a molecular weight of 2722.48 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid
• PubChem CID: 157300572
• Molecular Formula: C132H162Cl10F3N31O8
• Molecular Weight: 2722.48 g/mol
• Exact Mass: 2716.01
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCC(CO)C4)CC3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4C(C)CC(=O)O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CC(F)(F)C(=O)O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CC(O)C(=O)O)C(C)C3)cnc12
• InChI: InChI=1S/C28H36Cl2N6O2.C27H32Cl2F2N6O2.C27H34Cl2N6O3.C25H31Cl2FN6.C25H29Cl2N7O/c1-16(12-26(37)38)23-6-5-10-35(23)24-9-11-34(15-17(24)2)25-14-31-27-18(3)33-36(28(27)32-25)19(4)21-8-7-20(29)13-22(21)30;1-15-14-35(10-8-22(15)36-9-4-5-19(36)12-27(30,31)26(38)39)23-13-32-24-16(2)34-37(25(24)33-23)17(3)20-7-6-18(28)11-21(20)29;1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29;1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27;1-16(20-5-4-18(26)11-21(20)27)34-25-24(22(12-28)31-34)29-13-23(30-25)32-9-6-19(7-10-32)33-8-2-3-17(14-33)15-35/h7-8,13-14,16-17,19,23-24H,5-6,9-12,15H2,1-4H3,(H,37,38);6-7,11,13,15,17,19,22H,4-5,8-10,12,14H2,1-3H3,(H,38,39);6-7,11,13,15,17,19,22-23,36H,4-5,8-10,12,14H2,1-3H3,(H,37,38);4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3;4-5,11,13,16-17,19,35H,2-3,6-10,14-15H2,1H3
• InChIKey: BBVVPEHKWSZXTO-UHFFFAOYSA-N
• XLogP: 26.23
• TPSA: 426.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2722.48
LogP ≤ 5	26.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid (CID 157300572) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCC(CO)C4)CC3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4C(C)CC(=O)O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CC(F)(F)C(=O)O)C(C)C3)cnc12.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4CC(O)C(=O)O)C(C)C3)cnc12.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?

The InChIKey is BBVVPEHKWSZXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O2.C27H32Cl2F2N6O2.C27H34Cl2N6O3.C25H31Cl2FN6.C25H29Cl2N7O/c1-16(12-26(37)38)23-6-5-10-35(23)24-9-11-34(15-17(24)2)25-14-31-27-18(3)33-36(28(27)32-25)19(4)21-8-7-20(29)13-22(21)30;1-15-14-35(10-8-22(15)36-9-4-5-19(36)12-27(30,31)26(38)39)23-13-32-24-16(2)34-37(25(24)33-23)17(3)20-7-6-18(28)11-21(20)29;1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29;1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27;1-16(20-5-4-18(26)11-21(20)27)34-25-24(22(12-28)31-34)29-13-23(30-25)32-9-6-19(7-10-32)33-8-2-3-17(14-33)15-35/h7-8,13-14,16-17,19,23-24H,5-6,9-12,15H2,1-4H3,(H,37,38);6-7,11,13,15,17,19,22H,4-5,8-10,12,14H2,1-3H3,(H,38,39);6-7,11,13,15,17,19,22-23,36H,4-5,8-10,12,14H2,1-3H3,(H,37,38);4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3;4-5,11,13,16-17,19,35H,2-3,6-10,14-15H2,1H3.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?

1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid has a molecular weight of 2722.48 g/mol, XLogP of 26.23, 30 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid;3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 157300572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).