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

C26H27Cl2N7O — CID 134339419

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

1-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide (PubChem CID 134339419) has the molecular formula C26H27Cl2N7O and a molecular weight of 524.46 g/mol. Its IUPAC name is 1-[(6S)-4-[3-cyano-1-[(1R)-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-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134339419
• Molecular Formula: C26H27Cl2N7O
• Molecular Weight: 524.46 g/mol
• Exact Mass: 523.17
• IUPAC Name: 1-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(C3=CCC(N4CCCC4C(N)=O)[C@@H](C)C3)nc21
• 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)/t14-,15+,22?,23?/m0/s1
• InChIKey: XPBMLJRZVPXWJY-OBNSAECDSA-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-[(6S)-4-[3-cyano-1-[(1R)-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-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide (CID 134339419) is 1-[(6S)-4-[3-cyano-1-[(1R)-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-[(6S)-4-[3-cyano-1-[(1R)-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-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(C3=CCC(N4CCCC4C(N)=O)[C@@H](C)C3)nc21.

What is the InChIKey of 1-[(6S)-4-[3-cyano-1-[(1R)-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-OBNSAECDSA-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)/t14-,15+,22?,23?/m0/s1.

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

1-[(6S)-4-[3-cyano-1-[(1R)-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-[(6S)-4-[3-cyano-1-[(1R)-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 134339419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).