3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid

C27H32Cl2N6O2 — CID 134225210

About 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid

3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 134225210) has the molecular formula C27H32Cl2N6O2 and a molecular weight of 543.50 g/mol. Its IUPAC name is 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 134225210
• Molecular Formula: C27H32Cl2N6O2
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.20
• IUPAC Name: 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(C5CC(C(=O)O)C5)C4)C3)cnc12
• InChI: InChI=1S/C27H32Cl2N6O2/c1-15-25-26(35(32-15)16(2)22-6-5-20(28)10-23(22)29)31-24(11-30-25)34-13-19(14-34)17-4-3-7-33(12-17)21-8-18(9-21)27(36)37/h5-6,10-11,16-19,21H,3-4,7-9,12-14H2,1-2H3,(H,36,37)
• InChIKey: SACAGWSUQFIICL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid (CID 134225210) is 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(C5CC(C(=O)O)C5)C4)C3)cnc12.

What is the InChIKey of 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is SACAGWSUQFIICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O2/c1-15-25-26(35(32-15)16(2)22-6-5-20(28)10-23(22)29)31-24(11-30-25)34-13-19(14-34)17-4-3-7-33(12-17)21-8-18(9-21)27(36)37/h5-6,10-11,16-19,21H,3-4,7-9,12-14H2,1-2H3,(H,36,37).

What are the key properties of 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 543.50 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 134225210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).