[3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate

C29H28Cl2F3N7O3 — CID 134339482

About [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate

[3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 134339482) has the molecular formula C29H28Cl2F3N7O3 and a molecular weight of 650.49 g/mol. Its IUPAC name is [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 134339482
• Molecular Formula: C29H28Cl2F3N7O3
• Molecular Weight: 650.49 g/mol
• Exact Mass: 649.16
• IUPAC Name: [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate
• SMILES: CNC(=O)C1CCCN1C1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1COC(=O)C(F)(F)F
• InChI: InChI=1S/C29H28Cl2F3N7O3/c1-15(19-7-6-18(30)11-20(19)31)41-26-25(21(12-35)39-41)37-13-22(38-26)16-5-8-23(40-9-3-4-24(40)27(42)36-2)17(10-16)14-44-28(43)29(32,33)34/h5-7,11,13,15,17,23-24H,3-4,8-10,14H2,1-2H3,(H,36,42)
• InChIKey: CCXZHGUFJBCIGW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.49
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate (CID 134339482) is [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate is CNC(=O)C1CCCN1C1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1COC(=O)C(F)(F)F.

What is the InChIKey of [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate?

The InChIKey is CCXZHGUFJBCIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F3N7O3/c1-15(19-7-6-18(30)11-20(19)31)41-26-25(21(12-35)39-41)37-13-22(38-26)16-5-8-23(40-9-3-4-24(40)27(42)36-2)17(10-16)14-44-28(43)29(32,33)34/h5-7,11,13,15,17,23-24H,3-4,8-10,14H2,1-2H3,(H,36,42).

What are the key properties of [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate?

[3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 650.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 134339482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).