4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide

C28H34Cl2N8O — CID 134211235

About 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide

4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide (PubChem CID 134211235) has the molecular formula C28H34Cl2N8O and a molecular weight of 569.54 g/mol. Its IUPAC name is 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide
• PubChem CID: 134211235
• Molecular Formula: C28H34Cl2N8O
• Molecular Weight: 569.54 g/mol
• Exact Mass: 568.22
• IUPAC Name: 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCCC(=O)N(C)C)C4)C3)nc21
• InChI: InChI=1S/C28H34Cl2N8O/c1-18(22-9-8-21(29)12-23(22)30)38-28-27(24(13-31)34-38)32-14-25(33-28)37-16-20(17-37)19-6-4-10-36(15-19)11-5-7-26(39)35(2)3/h8-9,12,14,18-20H,4-7,10-11,15-17H2,1-3H3/t18-,19+/m1/s1
• InChIKey: VEXAJCQBWREVCV-MOPGFXCFSA-N
• XLogP: 4.63
• TPSA: 94.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide?

The IUPAC name of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide (CID 134211235) is 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide.

What is the SMILES notation for 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide?

The canonical SMILES for 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCCC(=O)N(C)C)C4)C3)nc21.

What is the InChIKey of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide?

The InChIKey is VEXAJCQBWREVCV-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H34Cl2N8O/c1-18(22-9-8-21(29)12-23(22)30)38-28-27(24(13-31)34-38)32-14-25(33-28)37-16-20(17-37)19-6-4-10-36(15-19)11-5-7-26(39)35(2)3/h8-9,12,14,18-20H,4-7,10-11,15-17H2,1-3H3/t18-,19+/m1/s1.

What are the key properties of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide?

4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide has a molecular weight of 569.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 134211235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).