(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C27H28Cl2F3N7O4 — CID 134325222

IUPAC(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27Cl2N7O2.C2HF3O2/c1-14-13-32(9-7-20(14)33-8-3-4-21(33)25(35)36)22-12-29-23-19(11-28)31-34(24(23)30-22)15(2)17-6-5-16(26)10-18(17)27;3-2(4,5)1(6)7/h5-6,10,12,14-15,20-21H,3-4,7-9,13H2,1-2H3,(H,35,36);(H,6,7)/t14-,15-,20+,21+;/m1./s1
InChIKeyFKHPHZFLHWJTDH-SIGJMOPOSA-N
MW642.47 g/mol
LogP5.01
Rot. Bonds5

About (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 134325222) has the molecular formula C27H28Cl2F3N7O4 and a molecular weight of 642.47 g/mol. Its IUPAC name is (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID134325222
Molecular FormulaC27H28Cl2F3N7O4
Molecular Weight642.47 g/mol
Exact Mass641.15
IUPAC Name(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27Cl2N7O2.C2HF3O2/c1-14-13-32(9-7-20(14)33-8-3-4-21(33)25(35)36)22-12-29-23-19(11-28)31-34(24(23)30-22)15(2)17-6-5-16(26)10-18(17)27;3-2(4,5)1(6)7/h5-6,10,12,14-15,20-21H,3-4,7-9,13H2,1-2H3,(H,35,36);(H,6,7)/t14-,15-,20+,21+;/m1./s1
InChIKeyFKHPHZFLHWJTDH-SIGJMOPOSA-N
XLogP5.01
TPSA148.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 134325222) is (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FKHPHZFLHWJTDH-SIGJMOPOSA-N. The full InChI is InChI=1S/C25H27Cl2N7O2.C2HF3O2/c1-14-13-32(9-7-20(14)33-8-3-4-21(33)25(35)36)22-12-29-23-19(11-28)31-34(24(23)30-22)15(2)17-6-5-16(26)10-18(17)27;3-2(4,5)1(6)7/h5-6,10,12,14-15,20-21H,3-4,7-9,13H2,1-2H3,(H,35,36);(H,6,7)/t14-,15-,20+,21+;/m1./s1.
What are the key properties of (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 642.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134325222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).