3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid

C29H33Cl2F3N6O5 — CID 134339490

IUPAC3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)C(=O)O)C(COC(=O)C(F)(F)F)C3)cnc12
InChIInChI=1S/C29H33Cl2F3N6O5/c1-15-25-26(40(37-15)16(2)20-6-5-18(30)10-21(20)31)36-24(12-35-25)38-9-7-22(17(13-38)14-45-28(44)29(32,33)34)39-8-3-4-19(39)11-23(41)27(42)43/h5-6,10,12,16-17,19,22-23,41H,3-4,7-9,11,13-14H2,1-2H3,(H,42,43)/t16-,17?,19+,22?,23?/m1/s1
InChIKeyJHPHQOXUYVFXFK-FVVFPNIXSA-N
MW673.52 g/mol
LogP4.65
Rot. Bonds9

About 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid

3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid (PubChem CID 134339490) has the molecular formula C29H33Cl2F3N6O5 and a molecular weight of 673.52 g/mol. Its IUPAC name is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid
PubChem CID134339490
Molecular FormulaC29H33Cl2F3N6O5
Molecular Weight673.52 g/mol
Exact Mass672.18
IUPAC Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)C(=O)O)C(COC(=O)C(F)(F)F)C3)cnc12
InChIInChI=1S/C29H33Cl2F3N6O5/c1-15-25-26(40(37-15)16(2)20-6-5-18(30)10-21(20)31)36-24(12-35-25)38-9-7-22(17(13-38)14-45-28(44)29(32,33)34)39-8-3-4-19(39)11-23(41)27(42)43/h5-6,10,12,16-17,19,22-23,41H,3-4,7-9,11,13-14H2,1-2H3,(H,42,43)/t16-,17?,19+,22?,23?/m1/s1
InChIKeyJHPHQOXUYVFXFK-FVVFPNIXSA-N
XLogP4.65
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid (CID 134339490) is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)C(=O)O)C(COC(=O)C(F)(F)F)C3)cnc12.
What is the InChIKey of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?
The InChIKey is JHPHQOXUYVFXFK-FVVFPNIXSA-N. The full InChI is InChI=1S/C29H33Cl2F3N6O5/c1-15-25-26(40(37-15)16(2)20-6-5-18(30)10-21(20)31)36-24(12-35-25)38-9-7-22(17(13-38)14-45-28(44)29(32,33)34)39-8-3-4-19(39)11-23(41)27(42)43/h5-6,10,12,16-17,19,22-23,41H,3-4,7-9,11,13-14H2,1-2H3,(H,42,43)/t16-,17?,19+,22?,23?/m1/s1.
What are the key properties of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid?
3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid has a molecular weight of 673.52 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 134339490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).