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

C26H35Cl2N7O2S — CID 134335352

IUPAC2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCS(N)(=O)=O)[C@@H](C)C3)cnc12
InChIInChI=1S/C26H35Cl2N7O2S/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)/t16-,18+,20-,23?/m0/s1
InChIKeyZTMKCJSXLKREST-WNJBIUTNSA-N
MW580.59 g/mol
LogP4.41
Rot. Bonds7

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

2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide (PubChem CID 134335352) has the molecular formula C26H35Cl2N7O2S and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide
PubChem CID134335352
Molecular FormulaC26H35Cl2N7O2S
Molecular Weight580.59 g/mol
Exact Mass579.19
IUPAC Name2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCS(N)(=O)=O)[C@@H](C)C3)cnc12
InChIInChI=1S/C26H35Cl2N7O2S/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)/t16-,18+,20-,23?/m0/s1
InChIKeyZTMKCJSXLKREST-WNJBIUTNSA-N
XLogP4.41
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide?
The IUPAC name of 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide (CID 134335352) is 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide?
The canonical SMILES for 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCS(N)(=O)=O)[C@@H](C)C3)cnc12.
What is the InChIKey of 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide?
The InChIKey is ZTMKCJSXLKREST-WNJBIUTNSA-N. The full InChI is InChI=1S/C26H35Cl2N7O2S/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)/t16-,18+,20-,23?/m0/s1.
What are the key properties of 2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide?
2-[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide has a molecular weight of 580.59 g/mol, XLogP of 4.41, 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)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 134335352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).