3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

C29H35Cl2F3N6O4 — CID 134324933

IUPAC3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)C[C@@H]3C)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34Cl2N6O2.C2HF3O2/c1-16-13-21(34-11-4-5-20(34)7-9-25(36)37)10-12-33(16)24-15-30-26-17(2)32-35(27(26)31-24)18(3)22-8-6-19(28)14-23(22)29;3-2(4,5)1(6)7/h6,8,14-16,18,20-21H,4-5,7,9-13H2,1-3H3,(H,36,37);(H,6,7)/t16-,18+,20-,21?;/m0./s1
InChIKeyTZMZTXKQQXKEAE-DGLFNPFTSA-N
MW659.54 g/mol
LogP6.37
Rot. Bonds7

About 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 134324933) has the molecular formula C29H35Cl2F3N6O4 and a molecular weight of 659.54 g/mol. Its IUPAC name is 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID134324933
Molecular FormulaC29H35Cl2F3N6O4
Molecular Weight659.54 g/mol
Exact Mass658.20
IUPAC Name3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)C[C@@H]3C)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34Cl2N6O2.C2HF3O2/c1-16-13-21(34-11-4-5-20(34)7-9-25(36)37)10-12-33(16)24-15-30-26-17(2)32-35(27(26)31-24)18(3)22-8-6-19(28)14-23(22)29;3-2(4,5)1(6)7/h6,8,14-16,18,20-21H,4-5,7,9-13H2,1-3H3,(H,36,37);(H,6,7)/t16-,18+,20-,21?;/m0./s1
InChIKeyTZMZTXKQQXKEAE-DGLFNPFTSA-N
XLogP6.37
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.54
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 134324933) is 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)C[C@@H]3C)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TZMZTXKQQXKEAE-DGLFNPFTSA-N. The full InChI is InChI=1S/C27H34Cl2N6O2.C2HF3O2/c1-16-13-21(34-11-4-5-20(34)7-9-25(36)37)10-12-33(16)24-15-30-26-17(2)32-35(27(26)31-24)18(3)22-8-6-19(28)14-23(22)29;3-2(4,5)1(6)7/h6,8,14-16,18,20-21H,4-5,7,9-13H2,1-3H3,(H,36,37);(H,6,7)/t16-,18+,20-,21?;/m0./s1.
What are the key properties of 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 659.54 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134324933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).