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

C24H31Cl2N7O2S — CID 134210778

IUPAC2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12
InChIInChI=1S/C24H31Cl2N7O2S/c1-15-23-24(33(30-15)16(2)20-6-5-19(25)10-21(20)26)29-22(11-28-23)32-13-18(14-32)17-4-3-7-31(12-17)8-9-36(27,34)35/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H2,27,34,35)/t16-,17-/m1/s1
InChIKeyJNVDHPRSSPTENB-IAGOWNOFSA-N
MW552.53 g/mol
LogP3.49
Rot. Bonds7

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

2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide (PubChem CID 134210778) has the molecular formula C24H31Cl2N7O2S and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide
PubChem CID134210778
Molecular FormulaC24H31Cl2N7O2S
Molecular Weight552.53 g/mol
Exact Mass551.16
IUPAC Name2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12
InChIInChI=1S/C24H31Cl2N7O2S/c1-15-23-24(33(30-15)16(2)20-6-5-19(25)10-21(20)26)29-22(11-28-23)32-13-18(14-32)17-4-3-7-31(12-17)8-9-36(27,34)35/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H2,27,34,35)/t16-,17-/m1/s1
InChIKeyJNVDHPRSSPTENB-IAGOWNOFSA-N
XLogP3.49
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide?
The IUPAC name of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide (CID 134210778) is 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide.
What is the SMILES notation for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide?
The canonical SMILES for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCS(N)(=O)=O)C4)C3)cnc12.
What is the InChIKey of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide?
The InChIKey is JNVDHPRSSPTENB-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H31Cl2N7O2S/c1-15-23-24(33(30-15)16(2)20-6-5-19(25)10-21(20)26)29-22(11-28-23)32-13-18(14-32)17-4-3-7-31(12-17)8-9-36(27,34)35/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H2,27,34,35)/t16-,17-/m1/s1.
What are the key properties of 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide?
2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide has a molecular weight of 552.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide is sourced from PubChem (CID 134210778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).