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

C26H30Cl2N8O — CID 134225363

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

N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide (PubChem CID 134225363) has the molecular formula C26H30Cl2N8O and a molecular weight of 541.49 g/mol. Its IUPAC name is N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
• PubChem CID: 134225363
• Molecular Formula: C26H30Cl2N8O
• Molecular Weight: 541.49 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
• SMILES: CC(=O)NCCN1CCCC(C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C26H30Cl2N8O/c1-16(21-6-5-20(27)10-22(21)28)36-26-25(23(11-29)33-36)31-12-24(32-26)35-14-19(15-35)18-4-3-8-34(13-18)9-7-30-17(2)37/h5-6,10,12,16,18-19H,3-4,7-9,13-15H2,1-2H3,(H,30,37)
• InChIKey: JBUPENVXUCZLMO-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 102.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide (CID 134225363) is N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide.

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

The canonical SMILES for N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide is CC(=O)NCCN1CCCC(C2CN(c3cnc4c(C#N)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

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

The InChIKey is JBUPENVXUCZLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N8O/c1-16(21-6-5-20(27)10-22(21)28)36-26-25(23(11-29)33-36)31-12-24(32-26)35-14-19(15-35)18-4-3-8-34(13-18)9-7-30-17(2)37/h5-6,10,12,16,18-19H,3-4,7-9,13-15H2,1-2H3,(H,30,37).

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

N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide has a molecular weight of 541.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 134225363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).