3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid

C55H67Cl4FN12O5 — CID 134341329

About 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid

3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid (PubChem CID 134341329) has the molecular formula C55H67Cl4FN12O5 and a molecular weight of 1137.03 g/mol. Its IUPAC name is 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid
• PubChem CID: 134341329
• Molecular Formula: C55H67Cl4FN12O5
• Molecular Weight: 1137.03 g/mol
• Exact Mass: 1134.41
• IUPAC Name: 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid
• SMILES: COC(CC1CCCN1C1CCN(c2cnc3c(C)nn(C(CC4CC(CC(F)C(=O)O)N(C5CCN(c6cnc7c(C)nn(C(C)c8ccc(Cl)cc8Cl)c7n6)CC5C)C4)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O
• InChI: InChI=1S/C55H67Cl4FN12O5/c1-29-26-67(16-13-44(29)69-15-7-8-37(69)23-47(77-6)55(75)76)49-25-62-51-32(4)66-72(53(51)64-49)46(40-12-10-36(57)21-42(40)59)19-34-18-38(22-43(60)54(73)74)70(28-34)45-14-17-68(27-30(45)2)48-24-61-50-31(3)65-71(52(50)63-48)33(5)39-11-9-35(56)20-41(39)58/h9-12,20-21,24-25,29-30,33-34,37-38,43-47H,7-8,13-19,22-23,26-28H2,1-6H3,(H,73,74)(H,75,76)
• InChIKey: AJSHBCFKFLTIPF-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 183.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.03
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?

The IUPAC name of 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid (CID 134341329) is 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid.

What is the SMILES notation for 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?

The canonical SMILES for 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid is COC(CC1CCCN1C1CCN(c2cnc3c(C)nn(C(CC4CC(CC(F)C(=O)O)N(C5CCN(c6cnc7c(C)nn(C(C)c8ccc(Cl)cc8Cl)c7n6)CC5C)C4)c4ccc(Cl)cc4Cl)c3n2)CC1C)C(=O)O.

What is the InChIKey of 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?

The InChIKey is AJSHBCFKFLTIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67Cl4FN12O5/c1-29-26-67(16-13-44(29)69-15-7-8-37(69)23-47(77-6)55(75)76)49-25-62-51-32(4)66-72(53(51)64-49)46(40-12-10-36(57)21-42(40)59)19-34-18-38(22-43(60)54(73)74)70(28-34)45-14-17-68(27-30(45)2)48-24-61-50-31(3)65-71(52(50)63-48)33(5)39-11-9-35(56)20-41(39)58/h9-12,20-21,24-25,29-30,33-34,37-38,43-47H,7-8,13-19,22-23,26-28H2,1-6H3,(H,73,74)(H,75,76).

What are the key properties of 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid?

3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid has a molecular weight of 1137.03 g/mol, XLogP of 10.37, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-[2-[5-(2-carboxy-2-fluoroethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-methoxypropanoic acid is sourced from PubChem (CID 134341329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).