2-[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 134210781

About 2-[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-[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 134210781) has the molecular formula C24H31Cl2N7O2S and a molecular weight of 552.53 g/mol. Its IUPAC name is 2-[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 Name: 2-[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: 134210781
• Molecular Formula: C24H31Cl2N7O2S
• Molecular Weight: 552.53 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanesulfonamide
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCS(N)(=O)=O)C4)C3)cnc12
• InChI: 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
• InChIKey: JNVDHPRSSPTENB-TZHYSIJRSA-N
• XLogP: 3.49
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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-[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 134210781) is 2-[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-[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-[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(C4CCCN(CCS(N)(=O)=O)C4)C3)cnc12.

What is the InChIKey of 2-[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-TZHYSIJRSA-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-[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-[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-[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 134210781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).