(2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid

C50H47Cl4F3N12O4 — CID 159427841

About (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 159427841) has the molecular formula C50H47Cl4F3N12O4 and a molecular weight of 1078.81 g/mol. Its IUPAC name is (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 159427841
• Molecular Formula: C50H47Cl4F3N12O4
• Molecular Weight: 1078.81 g/mol
• Exact Mass: 1076.25
• IUPAC Name: (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CCC1=O.CNC(=O)[C@@H]1CCCN1[C@H]1CC=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)C[C@H]1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29Cl2N7O.C21H17Cl2N5O.C2HF3O2/c1-15-11-17(6-9-23(15)35-10-4-5-24(35)27(37)31-3)22-14-32-25-21(13-30)34-36(26(25)33-22)16(2)19-8-7-18(28)12-20(19)29;1-11-7-13(3-6-19(11)29)18-10-25-20-17(9-24)27-28(21(20)26-18)12(2)15-5-4-14(22)8-16(15)23;3-2(4,5)1(6)7/h6-8,12,14-16,23-24H,4-5,9-11H2,1-3H3,(H,31,37);3-5,8,10-12H,6-7H2,1-2H3;(H,6,7)/t15-,16-,23+,24+;11?,12-;/m11./s1
• InChIKey: SWOXHEUYJZKAEC-MKZQKZNQSA-N
• XLogP: 10.64
• TPSA: 221.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.81
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 159427841) is (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CCC1=O.CNC(=O)[C@@H]1CCCN1[C@H]1CC=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)C[C@H]1C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is SWOXHEUYJZKAEC-MKZQKZNQSA-N. The full InChI is InChI=1S/C27H29Cl2N7O.C21H17Cl2N5O.C2HF3O2/c1-15-11-17(6-9-23(15)35-10-4-5-24(35)27(37)31-3)22-14-32-25-21(13-30)34-36(26(25)33-22)16(2)19-8-7-18(28)12-20(19)29;1-11-7-13(3-6-19(11)29)18-10-25-20-17(9-24)27-28(21(20)26-18)12(2)15-5-4-14(22)8-16(15)23;3-2(4,5)1(6)7/h6-8,12,14-16,23-24H,4-5,9-11H2,1-3H3,(H,31,37);3-5,8,10-12H,6-7H2,1-2H3;(H,6,7)/t15-,16-,23+,24+;11?,12-;/m11./s1.

What are the key properties of (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid?

(2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 1078.81 g/mol, XLogP of 10.64, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1S,6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(5-methyl-4-oxocyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159427841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).