2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C48H52Cl4F6N12O2 — CID 134225204

About 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 134225204) has the molecular formula C48H52Cl4F6N12O2 and a molecular weight of 1084.83 g/mol. Its IUPAC name is 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• PubChem CID: 134225204
• Molecular Formula: C48H52Cl4F6N12O2
• Molecular Weight: 1084.83 g/mol
• Exact Mass: 1082.30
• IUPAC Name: 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C(F)(F)F)c6ncc(N7CC(C8CCCN(CCO)C8)C7)nc65)CN(CCO)C4)C3)nc21
• InChI: InChI=1S/C48H52Cl4F6N12O2/c1-26(34-6-4-32(49)15-36(34)51)69-45-41(43(63-69)47(53,54)55)59-17-39(61-45)68-24-31(25-68)29-13-27(19-66(21-29)10-12-72)14-38(35-7-5-33(50)16-37(35)52)70-46-42(44(64-70)48(56,57)58)60-18-40(62-46)67-22-30(23-67)28-3-2-8-65(20-28)9-11-71/h4-7,15-18,26-31,38,71-72H,2-3,8-14,19-25H2,1H3
• InChIKey: XESAARHZDJXWNI-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 140.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.83
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 134225204) is 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C(F)(F)F)c6ncc(N7CC(C8CCCN(CCO)C8)C7)nc65)CN(CCO)C4)C3)nc21.

What is the InChIKey of 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The InChIKey is XESAARHZDJXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52Cl4F6N12O2/c1-26(34-6-4-32(49)15-36(34)51)69-45-41(43(63-69)47(53,54)55)59-17-39(61-45)68-24-31(25-68)29-13-27(19-66(21-29)10-12-72)14-38(35-7-5-33(50)16-37(35)52)70-46-42(44(64-70)48(56,57)58)60-18-40(62-46)67-22-30(23-67)28-3-2-8-65(20-28)9-11-71/h4-7,15-18,26-31,38,71-72H,2-3,8-14,19-25H2,1H3.

What are the key properties of 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 1084.83 g/mol, XLogP of 9.41, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[1-[1-(2,4-dichlorophenyl)-2-[5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-1-(2-hydroxyethyl)piperidin-3-yl]ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 134225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).