1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine

C26H34Cl2N6O2S — CID 134211100

About 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine

1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 134211100) has the molecular formula C26H34Cl2N6O2S and a molecular weight of 565.57 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine
• PubChem CID: 134211100
• Molecular Formula: C26H34Cl2N6O2S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 564.18
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12
• InChI: InChI=1S/C26H34Cl2N6O2S/c1-17-25-26(34(31-17)18(2)22-8-7-21(27)12-23(22)28)30-24(13-29-25)33-15-20(16-33)19-6-4-9-32(14-19)10-5-11-37(3,35)36/h7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3/t18?,19-/m0/s1
• InChIKey: DXXLKXHWTDGCBH-GGYWPGCISA-N
• XLogP: 4.63
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 134211100) is 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

The InChIKey is DXXLKXHWTDGCBH-GGYWPGCISA-N. The full InChI is InChI=1S/C26H34Cl2N6O2S/c1-17-25-26(34(31-17)18(2)22-8-7-21(27)12-23(22)28)30-24(13-29-25)33-15-20(16-33)19-6-4-9-32(14-19)10-5-11-37(3,35)36/h7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3/t18?,19-/m0/s1.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine?

1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 565.57 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 1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134211100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).