1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide

C26H27Cl2N7O — CID 134335306

About 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide

1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide (PubChem CID 134335306) has the molecular formula C26H27Cl2N7O and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134335306
• Molecular Formula: C26H27Cl2N7O
• Molecular Weight: 524.46 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
• SMILES: CC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1C(N)=O
• InChI: InChI=1S/C26H27Cl2N7O/c1-14-10-16(5-8-22(14)34-9-3-4-23(34)25(30)36)21-13-31-24-20(12-29)33-35(26(24)32-21)15(2)18-7-6-17(27)11-19(18)28/h5-7,11,13-15,22-23H,3-4,8-10H2,1-2H3,(H2,30,36)
• InChIKey: XPBMLJRZVPXWJY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 113.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide (CID 134335306) is 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide is CC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1C(N)=O.

What is the InChIKey of 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is XPBMLJRZVPXWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O/c1-14-10-16(5-8-22(14)34-9-3-4-23(34)25(30)36)21-13-31-24-20(12-29)33-35(26(24)32-21)15(2)18-7-6-17(27)11-19(18)28/h5-7,11,13-15,22-23H,3-4,8-10H2,1-2H3,(H2,30,36).

What are the key properties of 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide?

1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 524.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134335306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).