3-[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-methoxypropanoic acid

C30H35Cl2F3N6O5 — CID 134339237

IUPAC3-[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-methoxypropanoic acid
SMILESCOC(CC1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1COC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H35Cl2F3N6O5/c1-16-26-27(41(38-16)17(2)21-7-6-19(31)11-22(21)32)37-25(13-36-26)39-10-8-23(18(14-39)15-46-29(44)30(33,34)35)40-9-4-5-20(40)12-24(45-3)28(42)43/h6-7,11,13,17-18,20,23-24H,4-5,8-10,12,14-15H2,1-3H3,(H,42,43)/t17-,18?,20?,23?,24?/m1/s1
InChIKeyLWTLUPSTVUMVJP-YAPCIUSSSA-N
MW687.55 g/mol
LogP5.31
Rot. Bonds10

About 3-[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-methoxypropanoic acid

3-[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-methoxypropanoic acid (PubChem CID 134339237) has the molecular formula C30H35Cl2F3N6O5 and a molecular weight of 687.55 g/mol. Its IUPAC name is 3-[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-methoxypropanoic acid.

Molecular Properties

Compound Name3-[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-methoxypropanoic acid
PubChem CID134339237
Molecular FormulaC30H35Cl2F3N6O5
Molecular Weight687.55 g/mol
Exact Mass686.20
IUPAC Name3-[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-methoxypropanoic acid
SMILESCOC(CC1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1COC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C30H35Cl2F3N6O5/c1-16-26-27(41(38-16)17(2)21-7-6-19(31)11-22(21)32)37-25(13-36-26)39-10-8-23(18(14-39)15-46-29(44)30(33,34)35)40-9-4-5-20(40)12-24(45-3)28(42)43/h6-7,11,13,17-18,20,23-24H,4-5,8-10,12,14-15H2,1-3H3,(H,42,43)/t17-,18?,20?,23?,24?/m1/s1
InChIKeyLWTLUPSTVUMVJP-YAPCIUSSSA-N
XLogP5.31
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[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-methoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[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-methoxypropanoic acid?
The IUPAC name of 3-[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-methoxypropanoic acid (CID 134339237) is 3-[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-methoxypropanoic acid.
What is the SMILES notation for 3-[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-methoxypropanoic acid?
The canonical SMILES for 3-[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-methoxypropanoic acid is COC(CC1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC1COC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[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-methoxypropanoic acid?
The InChIKey is LWTLUPSTVUMVJP-YAPCIUSSSA-N. The full InChI is InChI=1S/C30H35Cl2F3N6O5/c1-16-26-27(41(38-16)17(2)21-7-6-19(31)11-22(21)32)37-25(13-36-26)39-10-8-23(18(14-39)15-46-29(44)30(33,34)35)40-9-4-5-20(40)12-24(45-3)28(42)43/h6-7,11,13,17-18,20,23-24H,4-5,8-10,12,14-15H2,1-3H3,(H,42,43)/t17-,18?,20?,23?,24?/m1/s1.
What are the key properties of 3-[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-methoxypropanoic acid?
3-[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-methoxypropanoic acid has a molecular weight of 687.55 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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-methoxypropanoic acid is sourced from PubChem (CID 134339237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).