4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C103H117Cl8N31O2 — CID 159819696

About 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 159819696) has the molecular formula C103H117Cl8N31O2 and a molecular weight of 2104.91 g/mol. Its IUPAC name is 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 159819696
• Molecular Formula: C103H117Cl8N31O2
• Molecular Weight: 2104.91 g/mol
• Exact Mass: 2099.75
• IUPAC Name: 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: CC(C)N1CCCC(C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(CCO)N1CCCC(C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(CCCC(N)=O)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(Cc5ncc[nH]5)C4)C3)nc21
• InChI: InChI=1S/C26H27Cl2N9.C26H30Cl2N8O.C26H31Cl2N7O.C25H29Cl2N7/c1-16(20-5-4-19(27)9-21(20)28)37-26-25(22(10-29)34-37)32-11-24(33-26)36-13-18(14-36)17-3-2-8-35(12-17)15-23-30-6-7-31-23;1-16(20-7-6-19(27)10-21(20)28)36-26-25(22(11-29)33-36)31-12-24(32-26)35-14-18(15-35)17-4-2-8-34(13-17)9-3-5-23(30)37;1-16(7-9-36)33-8-3-4-18(13-33)19-14-34(15-19)24-12-30-25-23(11-29)32-35(26(25)31-24)17(2)21-6-5-20(27)10-22(21)28;1-15(2)32-8-4-5-17(12-32)18-13-33(14-18)23-11-29-24-22(10-28)31-34(25(24)30-23)16(3)20-7-6-19(26)9-21(20)27/h4-7,9,11,16-18H,2-3,8,12-15H2,1H3,(H,30,31);6-7,10,12,16-18H,2-5,8-9,13-15H2,1H3,(H2,30,37);5-6,10,12,16-19,36H,3-4,7-9,13-15H2,1-2H3;6-7,9,11,15-18H,4-5,8,12-14H2,1-3H3
• InChIKey: NMBOOQBJVTWWAP-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 387.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.91
LogP ≤ 5	18.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The IUPAC name of 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 159819696) is 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is CC(C)N1CCCC(C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(CCO)N1CCCC(C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(CCCC(N)=O)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(Cc5ncc[nH]5)C4)C3)nc21.

What is the InChIKey of 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The InChIKey is NMBOOQBJVTWWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N9.C26H30Cl2N8O.C26H31Cl2N7O.C25H29Cl2N7/c1-16(20-5-4-19(27)9-21(20)28)37-26-25(22(10-29)34-37)32-11-24(33-26)36-13-18(14-36)17-3-2-8-35(12-17)15-23-30-6-7-31-23;1-16(20-7-6-19(27)10-21(20)28)36-26-25(22(11-29)33-36)31-12-24(32-26)35-14-18(15-35)17-4-2-8-34(13-17)9-3-5-23(30)37;1-16(7-9-36)33-8-3-4-18(13-33)19-14-34(15-19)24-12-30-25-23(11-29)32-35(26(25)31-24)17(2)21-6-5-20(27)10-22(21)28;1-15(2)32-8-4-5-17(12-32)18-13-33(14-18)23-11-29-24-22(10-28)31-34(25(24)30-23)16(3)20-7-6-19(26)9-21(20)27/h4-7,9,11,16-18H,2-3,8,12-15H2,1H3,(H,30,31);6-7,10,12,16-18H,2-5,8-9,13-15H2,1H3,(H2,30,37);5-6,10,12,16-19,36H,3-4,7-9,13-15H2,1-2H3;6-7,9,11,15-18H,4-5,8,12-14H2,1-3H3.

What are the key properties of 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 2104.91 g/mol, XLogP of 18.42, 26 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(4-hydroxybutan-2-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 159819696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).