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

C27H36Cl2N6O2 — CID 142279220

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

3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid;ethane (PubChem CID 142279220) has the molecular formula C27H36Cl2N6O2 and a molecular weight of 547.53 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]propanoic acid;ethane.

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]propanoic acid;ethane
• PubChem CID: 142279220
• Molecular Formula: C27H36Cl2N6O2
• Molecular Weight: 547.53 g/mol
• Exact Mass: 546.23
• 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]propanoic acid;ethane
• SMILES: CC.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCC(=O)O)C4)C3)cnc12
• InChI: InChI=1S/C25H30Cl2N6O2.C2H6/c1-15-24-25(33(30-15)16(2)20-6-5-19(26)10-21(20)27)29-22(11-28-24)32-13-18(14-32)17-4-3-8-31(12-17)9-7-23(34)35;1-2/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H,34,35);1-2H3
• InChIKey: UILGSSFQSLAOPL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.70
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]propanoic acid;ethane?

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]propanoic acid;ethane (CID 142279220) is 3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid;ethane.

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]propanoic acid;ethane?

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]propanoic acid;ethane is CC.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCC(=O)O)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]propanoic acid;ethane?

The InChIKey is UILGSSFQSLAOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O2.C2H6/c1-15-24-25(33(30-15)16(2)20-6-5-19(26)10-21(20)27)29-22(11-28-24)32-13-18(14-32)17-4-3-8-31(12-17)9-7-23(34)35;1-2/h5-6,10-11,16-18H,3-4,7-9,12-14H2,1-2H3,(H,34,35);1-2H3.

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]propanoic acid;ethane?

3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid;ethane has a molecular weight of 547.53 g/mol, XLogP of 5.70, 7 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]propanoic acid;ethane is sourced from PubChem (CID 142279220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).