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

C50H56Cl4F6N12O — CID 134225191

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

1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol (PubChem CID 134225191) has the molecular formula C50H56Cl4F6N12O and a molecular weight of 1096.88 g/mol. Its IUPAC name is 1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
• PubChem CID: 134225191
• Molecular Formula: C50H56Cl4F6N12O
• Molecular Weight: 1096.88 g/mol
• Exact Mass: 1094.34
• IUPAC Name: 1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol
• SMILES: CC(O)CN1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC(C5CCCN(C(C)C)C5)C4)nc32)CC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C50H56Cl4F6N12O/c1-26(2)68-11-5-6-30(21-68)32-22-69(23-32)42-17-62-44-46(50(58,59)60)66-72(48(44)64-42)40(37-10-8-35(52)15-39(37)54)13-29-12-31(20-67(19-29)18-27(3)73)33-24-70(25-33)41-16-61-43-45(49(55,56)57)65-71(47(43)63-41)28(4)36-9-7-34(51)14-38(36)53/h7-10,14-17,26-33,40,73H,5-6,11-13,18-25H2,1-4H3
• InChIKey: ONTFXVGUZGZNFS-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.88
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol (CID 134225191) is 1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol.

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

The canonical SMILES for 1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol is CC(O)CN1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C(F)(F)F)c3ncc(N4CC(C5CCCN(C(C)C)C5)C4)nc32)CC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

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

The InChIKey is ONTFXVGUZGZNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56Cl4F6N12O/c1-26(2)68-11-5-6-30(21-68)32-22-69(23-32)42-17-62-44-46(50(58,59)60)66-72(48(44)64-42)40(37-10-8-35(52)15-39(37)54)13-29-12-31(20-67(19-29)18-27(3)73)33-24-70(25-33)41-16-61-43-45(49(55,56)57)65-71(47(43)63-41)28(4)36-9-7-34(51)14-38(36)53/h7-10,14-17,26-33,40,73H,5-6,11-13,18-25H2,1-4H3.

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

1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol has a molecular weight of 1096.88 g/mol, XLogP of 11.22, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]-5-[2-(2,4-dichlorophenyl)-2-[6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 134225191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).