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

C104H115Cl8N33O2 — CID 158819901

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

4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 158819901) has the molecular formula C104H115Cl8N33O2 and a molecular weight of 2142.92 g/mol. Its IUPAC name is 4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 158819901
• Molecular Formula: C104H115Cl8N33O2
• Molecular Weight: 2142.92 g/mol
• Exact Mass: 2137.74
• IUPAC Name: 4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@@H]4CCCN(CCCC(N)=O)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@@H]4CCCN(Cc5ncc[nH]5)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5ncc[nH]5)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN([C@@H](C)CCO)C4)C3)nc21
• InChI: InChI=1S/2C26H27Cl2N9.C26H30Cl2N8O.C26H31Cl2N7O/c2*1-16(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/h2*4-7,9,11,16-18H,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/t16-,17+;2*16-,17-;16-,17+,18-/m1110/s1
• InChIKey: IVSRZMAGMITUSP-XCJCJAILSA-N
• XLogP: 17.93
• TPSA: 416.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.92
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

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

The IUPAC name of 4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 158819901) is 4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

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

The canonical SMILES for 4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@@H]4CCCN(CCCC(N)=O)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@@H]4CCCN(Cc5ncc[nH]5)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5ncc[nH]5)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN([C@@H](C)CCO)C4)C3)nc21.

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

The InChIKey is IVSRZMAGMITUSP-XCJCJAILSA-N. The full InChI is InChI=1S/2C26H27Cl2N9.C26H30Cl2N8O.C26H31Cl2N7O/c2*1-16(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/h2*4-7,9,11,16-18H,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/t16-,17+;2*16-,17-;16-,17+,18-/m1110/s1.

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

4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 2142.92 g/mol, XLogP of 17.93, 27 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 158819901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).