2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride

C26H36Cl3N7O2S — CID 134325069

About 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride

2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride (PubChem CID 134325069) has the molecular formula C26H36Cl3N7O2S and a molecular weight of 617.05 g/mol. Its IUPAC name is 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride
• PubChem CID: 134325069
• Molecular Formula: C26H36Cl3N7O2S
• Molecular Weight: 617.05 g/mol
• Exact Mass: 615.17
• IUPAC Name: 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@@H](N4CCC[C@H]4CCS(N)(=O)=O)[C@@H](C)C3)cnc12.Cl
• InChI: InChI=1S/C26H35Cl2N7O2S.ClH/c1-16-15-33(11-8-23(16)34-10-4-5-20(34)9-12-38(29,36)37)24-14-30-25-17(2)32-35(26(25)31-24)18(3)21-7-6-19(27)13-22(21)28;/h6-7,13-14,16,18,20,23H,4-5,8-12,15H2,1-3H3,(H2,29,36,37);1H/t16-,18?,20-,23+;/m0./s1
• InChIKey: ABTVDCAYAZCUOJ-ACTVNLAKSA-N
• XLogP: 4.83
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.05
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride?

The IUPAC name of 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride (CID 134325069) is 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride.

What is the SMILES notation for 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride?

The canonical SMILES for 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@@H](N4CCC[C@H]4CCS(N)(=O)=O)[C@@H](C)C3)cnc12.Cl.

What is the InChIKey of 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride?

The InChIKey is ABTVDCAYAZCUOJ-ACTVNLAKSA-N. The full InChI is InChI=1S/C26H35Cl2N7O2S.ClH/c1-16-15-33(11-8-23(16)34-10-4-5-20(34)9-12-38(29,36)37)24-14-30-25-17(2)32-35(26(25)31-24)18(3)21-7-6-19(27)13-22(21)28;/h6-7,13-14,16,18,20,23H,4-5,8-12,15H2,1-3H3,(H2,29,36,37);1H/t16-,18?,20-,23+;/m0./s1.

What are the key properties of 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride?

2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride has a molecular weight of 617.05 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3S,4R)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 134325069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).