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-hydroxypropanoic acid

C27H34Cl2N6O3 — CID 134324886

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-hydroxypropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C27H34Cl2N6O3/c1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22-23,36H,4-5,8-10,12,14H2,1-3H3,(H,37,38)/t15?,17-,19+,22?,23?/m1/s1
InChIKeySUFINTGXHWCIFJ-RDXCJXDTSA-N
MW561.51 g/mol
LogP4.57
Rot. Bonds7

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-hydroxypropanoic 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-hydroxypropanoic acid (PubChem CID 134324886) has the molecular formula C27H34Cl2N6O3 and a molecular weight of 561.51 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-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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid
PubChem CID134324886
Molecular FormulaC27H34Cl2N6O3
Molecular Weight561.51 g/mol
Exact Mass560.21
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-hydroxypropanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CC(O)C(=O)O)C(C)C3)cnc12
InChIInChI=1S/C27H34Cl2N6O3/c1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22-23,36H,4-5,8-10,12,14H2,1-3H3,(H,37,38)/t15?,17-,19+,22?,23?/m1/s1
InChIKeySUFINTGXHWCIFJ-RDXCJXDTSA-N
XLogP4.57
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-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-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-hydroxypropanoic acid (CID 134324886) 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-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-methylpiperidin-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-methylpiperidin-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(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-hydroxypropanoic acid?
The InChIKey is SUFINTGXHWCIFJ-RDXCJXDTSA-N. The full InChI is InChI=1S/C27H34Cl2N6O3/c1-15-14-33(10-8-22(15)34-9-4-5-19(34)12-23(36)27(37)38)24-13-30-25-16(2)32-35(26(25)31-24)17(3)20-7-6-18(28)11-21(20)29/h6-7,11,13,15,17,19,22-23,36H,4-5,8-10,12,14H2,1-3H3,(H,37,38)/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-hydroxypropanoic 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-hydroxypropanoic acid has a molecular weight of 561.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-hydroxypropanoic acid is sourced from PubChem (CID 134324886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).