3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid

C53H57Cl3F4N12O3 — CID 134341335

IUPAC3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid
SMILESCC1CC(=CCC1N2CCCC2CO)C3=CN=C4C(=NN(C4=N3)C(CC5CC(N(C5)C6CCN(CC6C)C7=CN=C8C(=NN(C8=N7)C(C)C9=C(C=C(C=C9)Cl)F)C#N)CCC(=O)O)C1=C(C=C(C=C1)Cl)Cl)C(F)(F)F
InChIInChI=1S/C53H57Cl3F4N12O3/c1-28-17-32(6-12-43(28)69-15-4-5-36(69)27-73)42-23-62-49-50(53(58,59)60)67-72(52(49)64-42)45(38-11-8-33(54)20-39(38)56)19-31-18-35(9-13-47(74)75)70(26-31)44-14-16-68(25-29(44)2)46-24-63-48-41(22-61)66-71(51(48)65-46)30(3)37-10-7-34(55)21-40(37)57/h6-8,10-11,20-21,23-24,28-31,35-36,43-45,73H,4-5,9,12-19,25-27H2,1-3H3,(H,74,75)
InChIKeyPHHDVQMGHXCHRJ-UHFFFAOYSA-N
MW1092.40 g/mol
LogP7.40
Rot. Bonds14

About 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid

3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134341335) has the molecular formula C53H57Cl3F4N12O3 and a molecular weight of 1092.40 g/mol. Its IUPAC name is 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid
PubChem CID134341335
Molecular FormulaC53H57Cl3F4N12O3
Molecular Weight1092.40 g/mol
Exact Mass1090.37
IUPAC Name3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid
SMILESCC1CC(=CCC1N2CCCC2CO)C3=CN=C4C(=NN(C4=N3)C(CC5CC(N(C5)C6CCN(CC6C)C7=CN=C8C(=NN(C8=N7)C(C)C9=C(C=C(C=C9)Cl)F)C#N)CCC(=O)O)C1=C(C=C(C=C1)Cl)Cl)C(F)(F)F
InChIInChI=1S/C53H57Cl3F4N12O3/c1-28-17-32(6-12-43(28)69-15-4-5-36(69)27-73)42-23-62-49-50(53(58,59)60)67-72(52(49)64-42)45(38-11-8-33(54)20-39(38)56)19-31-18-35(9-13-47(74)75)70(26-31)44-14-16-68(25-29(44)2)46-24-63-48-41(22-61)66-71(51(48)65-46)30(3)37-10-7-34(55)21-40(37)57/h6-8,10-11,20-21,23-24,28-31,35-36,43-45,73H,4-5,9,12-19,25-27H2,1-3H3,(H,74,75)
InChIKeyPHHDVQMGHXCHRJ-UHFFFAOYSA-N
XLogP7.40
TPSA178.00 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms75
Complexity2050

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.40
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid (CID 134341335) is 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid is CC1CC(=CCC1N2CCCC2CO)C3=CN=C4C(=NN(C4=N3)C(CC5CC(N(C5)C6CCN(CC6C)C7=CN=C8C(=NN(C8=N7)C(C)C9=C(C=C(C=C9)Cl)F)C#N)CCC(=O)O)C1=C(C=C(C=C1)Cl)Cl)C(F)(F)F.
What is the InChIKey of 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is PHHDVQMGHXCHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57Cl3F4N12O3/c1-28-17-32(6-12-43(28)69-15-4-5-36(69)27-73)42-23-62-49-50(53(58,59)60)67-72(52(49)64-42)45(38-11-8-33(54)20-39(38)56)19-31-18-35(9-13-47(74)75)70(26-31)44-14-16-68(25-29(44)2)46-24-63-48-41(22-61)66-71(51(48)65-46)30(3)37-10-7-34(55)21-40(37)57/h6-8,10-11,20-21,23-24,28-31,35-36,43-45,73H,4-5,9,12-19,25-27H2,1-3H3,(H,74,75).
What are the key properties of 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid?
3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 1092.40 g/mol, XLogP of 7.40, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[1-[1-(4-Chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-[2-(2,4-dichlorophenyl)-2-[6-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-1-yl]ethyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134341335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).