3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

C30H31Cl2F3N6O4 — CID 134324774

IUPAC3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl2N6O2.C2HF3O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30;3-2(4,5)1(6)7/h5-6,8,13,15-17,20,25H,3-4,7,9-12H2,1-2H3,(H,37,38);(H,6,7)/t16?,17?,20-,25?;/m0./s1
InChIKeyGXKDGBFTACXQOS-LBVLTXBYSA-N
MW667.52 g/mol
LogP6.76
Rot. Bonds7

About 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 134324774) has the molecular formula C30H31Cl2F3N6O4 and a molecular weight of 667.52 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID134324774
Molecular FormulaC30H31Cl2F3N6O4
Molecular Weight667.52 g/mol
Exact Mass666.17
IUPAC Name3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl2N6O2.C2HF3O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30;3-2(4,5)1(6)7/h5-6,8,13,15-17,20,25H,3-4,7,9-12H2,1-2H3,(H,37,38);(H,6,7)/t16?,17?,20-,25?;/m0./s1
InChIKeyGXKDGBFTACXQOS-LBVLTXBYSA-N
XLogP6.76
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.52
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 134324842
CID 134324842
CID 134210768
CID 134210768
CID 134210898
CID 134210898
CID 134324770
CID 134324770
CID 134325003
CID 134325003
CID 134325016
CID 134325016
CID 134325269
CID 134325269
CID 134335393
CID 134335393
CID 134335394
CID 134335394
CID 134336138
CID 134336138
CID 155540774
CID 155540774
CID 155541406
CID 155541406

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 134324774) is 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is CC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GXKDGBFTACXQOS-LBVLTXBYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O2.C2HF3O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30;3-2(4,5)1(6)7/h5-6,8,13,15-17,20,25H,3-4,7,9-12H2,1-2H3,(H,37,38);(H,6,7)/t16?,17?,20-,25?;/m0./s1.
What are the key properties of 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 667.52 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134324774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).