3-[(2S)-1-[4-[3-cyano-1-[(1R)-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 134324767

IUPAC3-[(2S)-1-[4-[3-cyano-1-[(1R)-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@H](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?;/m1./s1
InChIKeyGXKDGBFTACXQOS-KMKISSICSA-N
MW667.52 g/mol
LogP6.76
Rot. Bonds7

About 3-[(2S)-1-[4-[3-cyano-1-[(1R)-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-[(1R)-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 134324767) 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-[(1R)-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-[(1R)-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 CID134324767
Molecular FormulaC30H31Cl2F3N6O4
Molecular Weight667.52 g/mol
Exact Mass666.17
IUPAC Name3-[(2S)-1-[4-[3-cyano-1-[(1R)-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@H](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?;/m1./s1
InChIKeyGXKDGBFTACXQOS-KMKISSICSA-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-[(1R)-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[4-[3-cyano-1-[(1R)-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-[(1R)-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 134324767) is 3-[(2S)-1-[4-[3-cyano-1-[(1R)-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-[(1R)-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-[(1R)-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@H](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-[(1R)-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-KMKISSICSA-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?;/m1./s1.
What are the key properties of 3-[(2S)-1-[4-[3-cyano-1-[(1R)-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-[(1R)-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-[(1R)-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 134324767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).