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

C26H36Cl3N7O2S — CID 134325080

IUPAC2-[1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCC4CCS(N)(=O)=O)[C@H](C)C3)cnc12.Cl
InChIInChI=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+;/m1./s1
InChIKeyABTVDCAYAZCUOJ-NMDYZWKYSA-N
MW617.05 g/mol
LogP4.83
Rot. Bonds7

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

2-[1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride (PubChem CID 134325080) has the molecular formula C26H36Cl3N7O2S and a molecular weight of 617.05 g/mol. Its IUPAC name is 2-[1-[(3R,4S)-1-[1-[(1R)-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 Name2-[1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride
PubChem CID134325080
Molecular FormulaC26H36Cl3N7O2S
Molecular Weight617.05 g/mol
Exact Mass615.17
IUPAC Name2-[1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCC4CCS(N)(=O)=O)[C@H](C)C3)cnc12.Cl
InChIInChI=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+;/m1./s1
InChIKeyABTVDCAYAZCUOJ-NMDYZWKYSA-N
XLogP4.83
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.05
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanamine
CID 134335276
[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol
CID 134335342
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-methyl-4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134324944
1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R,4S)-3-methyl-4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
CID 134325280
acetic acid;(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 142303165
2-[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propan-2-ol
CID 134335343
3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
CID 134341343
methyl 3-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoate
CID 134341409
2-[1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]cyclopropane-1-carboxylic acid
CID 134335281
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;ethane
CID 142303135
3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid
CID 134325234

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4S)-1-[1-[(1R)-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-[1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride (CID 134325080) is 2-[1-[(3R,4S)-1-[1-[(1R)-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-[1-[(3R,4S)-1-[1-[(1R)-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-[1-[(3R,4S)-1-[1-[(1R)-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@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCCC4CCS(N)(=O)=O)[C@H](C)C3)cnc12.Cl.
What is the InChIKey of 2-[1-[(3R,4S)-1-[1-[(1R)-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-NMDYZWKYSA-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+;/m1./s1.
What are the key properties of 2-[1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide;hydrochloride?
2-[1-[(3R,4S)-1-[1-[(1R)-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-[1-[(3R,4S)-1-[1-[(1R)-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 134325080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).