3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

C54H64Cl3FN14O3 — CID 134341333

IUPAC3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2F)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C#N)c6ncc(N7CCC(N8CCCC8CCC(N)=O)C(C)C7)nc65)CC4CCC(=O)O)C(C)C3)cnc12
InChIInChI=1S/C54H64Cl3FN14O3/c1-30-27-67(18-15-44(30)69-17-5-6-37(69)9-13-47(60)73)49-26-62-52-43(24-59)66-72(54(52)64-49)46(40-12-8-35(55)22-41(40)57)21-34-20-38(10-14-50(74)75)70(29-34)45-16-19-68(28-31(45)2)48-25-61-51-32(3)65-71(53(51)63-48)33(4)39-11-7-36(56)23-42(39)58/h7-8,11-12,22-23,25-26,30-31,33-34,37-38,44-46H,5-6,9-10,13-21,27-29H2,1-4H3,(H2,60,73)(H,74,75)
InChIKeyRCTRLSQWOASYGF-UHFFFAOYSA-N
MW1082.56 g/mol
LogP9.25
Rot. Bonds16

About 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134341333) has the molecular formula C54H64Cl3FN14O3 and a molecular weight of 1082.56 g/mol. Its IUPAC name is 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID134341333
Molecular FormulaC54H64Cl3FN14O3
Molecular Weight1082.56 g/mol
Exact Mass1080.43
IUPAC Name3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2F)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C#N)c6ncc(N7CCC(N8CCCC8CCC(N)=O)C(C)C7)nc65)CC4CCC(=O)O)C(C)C3)cnc12
InChIInChI=1S/C54H64Cl3FN14O3/c1-30-27-67(18-15-44(30)69-17-5-6-37(69)9-13-47(60)73)49-26-62-52-43(24-59)66-72(54(52)64-49)46(40-12-8-35(55)22-41(40)57)21-34-20-38(10-14-50(74)75)70(29-34)45-16-19-68(28-31(45)2)48-25-61-51-32(3)65-71(53(51)63-48)33(4)39-11-7-36(56)23-42(39)58/h7-8,11-12,22-23,25-26,30-31,33-34,37-38,44-46H,5-6,9-10,13-21,27-29H2,1-4H3,(H2,60,73)(H,74,75)
InChIKeyRCTRLSQWOASYGF-UHFFFAOYSA-N
XLogP9.25
TPSA204.34 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.56
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134341333) is 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is Cc1nn(C(C)c2ccc(Cl)cc2F)c2nc(N3CCC(N4CC(CC(c5ccc(Cl)cc5Cl)n5nc(C#N)c6ncc(N7CCC(N8CCCC8CCC(N)=O)C(C)C7)nc65)CC4CCC(=O)O)C(C)C3)cnc12.
What is the InChIKey of 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is RCTRLSQWOASYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64Cl3FN14O3/c1-30-27-67(18-15-44(30)69-17-5-6-37(69)9-13-47(60)73)49-26-62-52-43(24-59)66-72(54(52)64-49)46(40-12-8-35(55)22-41(40)57)21-34-20-38(10-14-50(74)75)70(29-34)45-16-19-68(28-31(45)2)48-25-61-51-32(3)65-71(53(51)63-48)33(4)39-11-7-36(56)23-42(39)58/h7-8,11-12,22-23,25-26,30-31,33-34,37-38,44-46H,5-6,9-10,13-21,27-29H2,1-4H3,(H2,60,73)(H,74,75).
What are the key properties of 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 1082.56 g/mol, XLogP of 9.25, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[6-[4-[2-(3-amino-3-oxopropyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134341333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).