[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate

C26H27Cl2F3N6O3 — CID 138617246

About [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate

[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 138617246) has the molecular formula C26H27Cl2F3N6O3 and a molecular weight of 599.44 g/mol. Its IUPAC name is [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 138617246
• Molecular Formula: C26H27Cl2F3N6O3
• Molecular Weight: 599.44 g/mol
• Exact Mass: 598.15
• IUPAC Name: [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate
• SMILES: CC(c1ccc(Cl)cc1Cl)n1ncc2ncc(C3CCN(C(=O)C4CCCCN4)CC3OC(=O)C(F)(F)F)nc21
• InChI: InChI=1S/C26H27Cl2F3N6O3/c1-14(16-6-5-15(27)10-18(16)28)37-23-21(12-34-37)33-11-20(35-23)17-7-9-36(24(38)19-4-2-3-8-32-19)13-22(17)40-25(39)26(29,30)31/h5-6,10-12,14,17,19,22,32H,2-4,7-9,13H2,1H3
• InChIKey: XOJWKHUYOQDXBA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.44
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate (CID 138617246) is [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate is CC(c1ccc(Cl)cc1Cl)n1ncc2ncc(C3CCN(C(=O)C4CCCCN4)CC3OC(=O)C(F)(F)F)nc21.

What is the InChIKey of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is XOJWKHUYOQDXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F3N6O3/c1-14(16-6-5-15(27)10-18(16)28)37-23-21(12-34-37)33-11-20(35-23)17-7-9-36(24(38)19-4-2-3-8-32-19)13-22(17)40-25(39)26(29,30)31/h5-6,10-12,14,17,19,22,32H,2-4,7-9,13H2,1H3.

What are the key properties of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate?

[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 599.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138617246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).