5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid

C28H34Cl2N6O2 — CID 134341259

About 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid

5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid (PubChem CID 134341259) has the molecular formula C28H34Cl2N6O2 and a molecular weight of 557.53 g/mol. Its IUPAC name is 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid
• PubChem CID: 134341259
• Molecular Formula: C28H34Cl2N6O2
• Molecular Weight: 557.53 g/mol
• Exact Mass: 556.21
• IUPAC Name: 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC45CC(C(=O)O)C5)C(C)C3)cnc12
• InChI: InChI=1S/C28H34Cl2N6O2/c1-16-15-34(10-7-23(16)35-9-4-8-28(35)12-19(13-28)27(37)38)24-14-31-25-17(2)33-36(26(25)32-24)18(3)21-6-5-20(29)11-22(21)30/h5-6,11,14,16,18-19,23H,4,7-10,12-13,15H2,1-3H3,(H,37,38)
• InChIKey: KHZFTHSCEXXJHB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid?

The IUPAC name of 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid (CID 134341259) is 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid.

What is the SMILES notation for 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid?

The canonical SMILES for 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC45CC(C(=O)O)C5)C(C)C3)cnc12.

What is the InChIKey of 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid?

The InChIKey is KHZFTHSCEXXJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N6O2/c1-16-15-34(10-7-23(16)35-9-4-8-28(35)12-19(13-28)27(37)38)24-14-31-25-17(2)33-36(26(25)32-24)18(3)21-6-5-20(29)11-22(21)30/h5-6,11,14,16,18-19,23H,4,7-10,12-13,15H2,1-3H3,(H,37,38).

What are the key properties of 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid?

5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 557.53 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-5-azaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 134341259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).