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

C26H32Cl2N6O2 — CID 134324915

IUPAC3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)CC3)cnc12
InChIInChI=1S/C26H32Cl2N6O2/c1-16-25-26(34(31-16)17(2)21-7-5-18(27)14-22(21)28)30-23(15-29-25)32-12-9-20(10-13-32)33-11-3-4-19(33)6-8-24(35)36/h5,7,14-15,17,19-20H,3-4,6,8-13H2,1-2H3,(H,35,36)/t17-,19+/m1/s1
InChIKeyOBNKRARARXXTRX-MJGOQNOKSA-N
MW531.49 g/mol
LogP5.35
Rot. Bonds7

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

3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134324915) has the molecular formula C26H32Cl2N6O2 and a molecular weight of 531.49 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]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID134324915
Molecular FormulaC26H32Cl2N6O2
Molecular Weight531.49 g/mol
Exact Mass530.20
IUPAC Name3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)CC3)cnc12
InChIInChI=1S/C26H32Cl2N6O2/c1-16-25-26(34(31-16)17(2)21-7-5-18(27)14-22(21)28)30-23(15-29-25)32-12-9-20(10-13-32)33-11-3-4-19(33)6-8-24(35)36/h5,7,14-15,17,19-20H,3-4,6,8-13H2,1-2H3,(H,35,36)/t17-,19+/m1/s1
InChIKeyOBNKRARARXXTRX-MJGOQNOKSA-N
XLogP5.35
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134324915) is 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic 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]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CCC(=O)O)CC3)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]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is OBNKRARARXXTRX-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H32Cl2N6O2/c1-16-25-26(34(31-16)17(2)21-7-5-18(27)14-22(21)28)30-23(15-29-25)32-12-9-20(10-13-32)33-11-3-4-19(33)6-8-24(35)36/h5,7,14-15,17,19-20H,3-4,6,8-13H2,1-2H3,(H,35,36)/t17-,19+/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]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
3-[(2S)-1-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 531.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134324915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).