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

C29H33Cl2F3N6O4 — CID 134324888

IUPAC3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(OC(=O)C(F)(F)F)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C29H33Cl2F3N6O4/c1-15-14-38(10-8-22(15)39-9-4-5-19(39)12-23(27(41)42)44-28(43)29(32,33)34)24-13-35-25-16(2)37-40(26(25)36-24)17(3)20-7-6-18(30)11-21(20)31/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,41,42)/t15?,17-,19+,22?,23?/m1/s1
InChIKeyJGGZDKWFRJRFDX-RDXCJXDTSA-N
MW657.52 g/mol
LogP5.68
Rot. Bonds8

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

3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 134324888) has the molecular formula C29H33Cl2F3N6O4 and a molecular weight of 657.52 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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID134324888
Molecular FormulaC29H33Cl2F3N6O4
Molecular Weight657.52 g/mol
Exact Mass656.19
IUPAC Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(OC(=O)C(F)(F)F)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C29H33Cl2F3N6O4/c1-15-14-38(10-8-22(15)39-9-4-5-19(39)12-23(27(41)42)44-28(43)29(32,33)34)24-13-35-25-16(2)37-40(26(25)36-24)17(3)20-7-6-18(30)11-21(20)31/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,41,42)/t15?,17-,19+,22?,23?/m1/s1
InChIKeyJGGZDKWFRJRFDX-RDXCJXDTSA-N
XLogP5.68
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic 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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic 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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 134324888) is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic 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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic 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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(OC(=O)C(F)(F)F)C(=O)O)C(C)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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is JGGZDKWFRJRFDX-RDXCJXDTSA-N. The full InChI is InChI=1S/C29H33Cl2F3N6O4/c1-15-14-38(10-8-22(15)39-9-4-5-19(39)12-23(27(41)42)44-28(43)29(32,33)34)24-13-35-25-16(2)37-40(26(25)36-24)17(3)20-7-6-18(30)11-21(20)31/h6-7,11,13,15,17,19,22-23H,4-5,8-10,12,14H2,1-3H3,(H,41,42)/t15?,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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 657.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 134324888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).