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

C28H33Cl2F3N6O4 — CID 134324917

IUPAC3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)CC3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32Cl2N6O2.C2HF3O2/c1-16-25-26(34(31-16)17(2)21-7-5-18(27)14-22(21)28)30-23(15-29-25)32-12-9-20(10-13-32)33-11-3-4-19(33)6-8-24(35)36;3-2(4,5)1(6)7/h5,7,14-15,17,19-20H,3-4,6,8-13H2,1-2H3,(H,35,36);(H,6,7)/t17?,19-;/m0./s1
InChIKeyTVVCIUMKYSDBFZ-YHBSKVLESA-N
MW645.51 g/mol
LogP5.98
Rot. Bonds7

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

3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 134324917) has the molecular formula C28H33Cl2F3N6O4 and a molecular weight of 645.51 g/mol. Its IUPAC name is 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID134324917
Molecular FormulaC28H33Cl2F3N6O4
Molecular Weight645.51 g/mol
Exact Mass644.19
IUPAC Name3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)CC3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32Cl2N6O2.C2HF3O2/c1-16-25-26(34(31-16)17(2)21-7-5-18(27)14-22(21)28)30-23(15-29-25)32-12-9-20(10-13-32)33-11-3-4-19(33)6-8-24(35)36;3-2(4,5)1(6)7/h5,7,14-15,17,19-20H,3-4,6,8-13H2,1-2H3,(H,35,36);(H,6,7)/t17?,19-;/m0./s1
InChIKeyTVVCIUMKYSDBFZ-YHBSKVLESA-N
XLogP5.98
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.51
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 134324917) is 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)CC3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TVVCIUMKYSDBFZ-YHBSKVLESA-N. The full InChI is InChI=1S/C26H32Cl2N6O2.C2HF3O2/c1-16-25-26(34(31-16)17(2)21-7-5-18(27)14-22(21)28)30-23(15-29-25)32-12-9-20(10-13-32)33-11-3-4-19(33)6-8-24(35)36;3-2(4,5)1(6)7/h5,7,14-15,17,19-20H,3-4,6,8-13H2,1-2H3,(H,35,36);(H,6,7)/t17?,19-;/m0./s1.
What are the key properties of 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 645.51 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134324917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).