1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C54H58Cl4F3N11O3S — CID 134341568

About 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134341568) has the molecular formula C54H58Cl4F3N11O3S and a molecular weight of 1140.00 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134341568
• Molecular Formula: C54H58Cl4F3N11O3S
• Molecular Weight: 1140.00 g/mol
• Exact Mass: 1137.32
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: CC1CC(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C#N)c3ncc(C4=CCC(N5CCCC5C(O)CS(C)(=O)=O)C(C)C4)nc32)CC1C
• InChI: InChI=1S/C54H58Cl4F3N11O3S/c1-28-17-33(8-14-44(28)69-16-6-7-46(69)48(73)27-76(5,74)75)42-24-63-49-41(23-62)67-72(52(49)65-42)47(38-13-11-36(56)22-40(38)58)20-32-19-30(3)70(26-32)45-15-9-34(18-29(45)2)43-25-64-50-51(54(59,60)61)68-71(53(50)66-43)31(4)37-12-10-35(55)21-39(37)57/h8-13,21-22,24-25,28-32,44-48,73H,6-7,14-20,26-27H2,1-5H3
• InChIKey: SEDQCTBOXBPWCE-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 171.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.00
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134341568) is 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is CC1CC(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CC(CC(c2ccc(Cl)cc2Cl)n2nc(C#N)c3ncc(C4=CCC(N5CCCC5C(O)CS(C)(=O)=O)C(C)C4)nc32)CC1C.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The InChIKey is SEDQCTBOXBPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58Cl4F3N11O3S/c1-28-17-33(8-14-44(28)69-16-6-7-46(69)48(73)27-76(5,74)75)42-24-63-49-41(23-62)67-72(52(49)65-42)47(38-13-11-36(56)22-40(38)58)20-32-19-30(3)70(26-32)45-15-9-34(18-29(45)2)43-25-64-50-51(54(59,60)61)68-71(53(50)66-43)31(4)37-12-10-35(55)21-39(37)57/h8-13,21-22,24-25,28-32,44-48,73H,6-7,14-20,26-27H2,1-5H3.

What are the key properties of 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 1140.00 g/mol, XLogP of 11.70, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)-2-[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-5-methylpyrrolidin-3-yl]ethyl]-6-[4-[2-(1-hydroxy-2-methylsulfonylethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134341568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).