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]butanoic acid

C28H36Cl2N6O2 — CID 134325234

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]butanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(C)CC(=O)O)C(C)C3)cnc12
InChIInChI=1S/C28H36Cl2N6O2/c1-16(12-26(37)38)23-6-5-10-35(23)24-9-11-34(15-17(24)2)25-14-31-27-18(3)33-36(28(27)32-25)19(4)21-8-7-20(29)13-22(21)30/h7-8,13-14,16-17,19,23-24H,5-6,9-12,15H2,1-4H3,(H,37,38)/t16?,17?,19-,23+,24?/m1/s1
InChIKeyYEGUTHPFLGZHCN-GUXNLCRLSA-N
MW559.54 g/mol
LogP5.84
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]butanoic 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]butanoic acid (PubChem CID 134325234) has the molecular formula C28H36Cl2N6O2 and a molecular weight of 559.54 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]butanoic 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]butanoic acid
PubChem CID134325234
Molecular FormulaC28H36Cl2N6O2
Molecular Weight559.54 g/mol
Exact Mass558.23
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]butanoic acid
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(C)CC(=O)O)C(C)C3)cnc12
InChIInChI=1S/C28H36Cl2N6O2/c1-16(12-26(37)38)23-6-5-10-35(23)24-9-11-34(15-17(24)2)25-14-31-27-18(3)33-36(28(27)32-25)19(4)21-8-7-20(29)13-22(21)30/h7-8,13-14,16-17,19,23-24H,5-6,9-12,15H2,1-4H3,(H,37,38)/t16?,17?,19-,23+,24?/m1/s1
InChIKeyYEGUTHPFLGZHCN-GUXNLCRLSA-N
XLogP5.84
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.84
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]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic 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]butanoic acid (CID 134325234) 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]butanoic 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]butanoic 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]butanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(C)CC(=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]butanoic acid?
The InChIKey is YEGUTHPFLGZHCN-GUXNLCRLSA-N. The full InChI is InChI=1S/C28H36Cl2N6O2/c1-16(12-26(37)38)23-6-5-10-35(23)24-9-11-34(15-17(24)2)25-14-31-27-18(3)33-36(28(27)32-25)19(4)21-8-7-20(29)13-22(21)30/h7-8,13-14,16-17,19,23-24H,5-6,9-12,15H2,1-4H3,(H,37,38)/t16?,17?,19-,23+,24?/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]butanoic 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]butanoic acid has a molecular weight of 559.54 g/mol, XLogP of 5.84, 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]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 134325234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).