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

C30H35Cl2F3N6O3 — CID 134325218

IUPAC3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CC[C@H](N4CCC[C@H]4CCC(N)=O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34Cl2N6O.C2HF3O2/c1-16-13-19(6-10-25(16)35-12-4-5-21(35)8-11-26(31)37)24-15-32-27-17(2)34-36(28(27)33-24)18(3)22-9-7-20(29)14-23(22)30;3-2(4,5)1(6)7/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H2,31,37);(H,6,7)/t16-,18-,21+,25+;/m1./s1
InChIKeyVTXCTDKJHWRQDC-YUXPZBPRSA-N
MW655.55 g/mol
LogP6.60
Rot. Bonds7

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

3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 134325218) has the molecular formula C30H35Cl2F3N6O3 and a molecular weight of 655.55 g/mol. Its IUPAC name is 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID134325218
Molecular FormulaC30H35Cl2F3N6O3
Molecular Weight655.55 g/mol
Exact Mass654.21
IUPAC Name3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CC[C@H](N4CCC[C@H]4CCC(N)=O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34Cl2N6O.C2HF3O2/c1-16-13-19(6-10-25(16)35-12-4-5-21(35)8-11-26(31)37)24-15-32-27-17(2)34-36(28(27)33-24)18(3)22-9-7-20(29)14-23(22)30;3-2(4,5)1(6)7/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H2,31,37);(H,6,7)/t16-,18-,21+,25+;/m1./s1
InChIKeyVTXCTDKJHWRQDC-YUXPZBPRSA-N
XLogP6.60
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.55
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
CID 134325246
[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
CID 134335299
(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134324817
1-[(6R)-4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134341443
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
CID 134324775
1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134339205
[(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol;2,2-dimethylpropanoic acid
CID 142303179
1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134335306
1-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134339419
N-[[(2S)-1-[(6R)-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]methyl]methanesulfonamide
CID 134335365
(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134325099
(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
CID 134325119

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 134325218) is 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CC[C@H](N4CCC[C@H]4CCC(N)=O)[C@H](C)C3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VTXCTDKJHWRQDC-YUXPZBPRSA-N. The full InChI is InChI=1S/C28H34Cl2N6O.C2HF3O2/c1-16-13-19(6-10-25(16)35-12-4-5-21(35)8-11-26(31)37)24-15-32-27-17(2)34-36(28(27)33-24)18(3)22-9-7-20(29)14-23(22)30;3-2(4,5)1(6)7/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H2,31,37);(H,6,7)/t16-,18-,21+,25+;/m1./s1.
What are the key properties of 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid?
3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 655.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134325218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).