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

C28H36Cl2N6O2 — CID 134339492

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

methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate (PubChem CID 134339492) has the molecular formula C28H36Cl2N6O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate
• PubChem CID: 134339492
• Molecular Formula: C28H36Cl2N6O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 558.23
• IUPAC Name: methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate
• SMILES: COC(=O)CCC1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)[C@@H](C)C1
• InChI: InChI=1S/C28H36Cl2N6O2/c1-17-14-22(35-12-5-6-21(35)8-10-26(37)38-4)11-13-34(17)25-16-31-27-18(2)33-36(28(27)32-25)19(3)23-9-7-20(29)15-24(23)30/h7,9,15-17,19,21-22H,5-6,8,10-14H2,1-4H3/t17-,19+,21?,22?/m0/s1
• InChIKey: YMPOMPZNIARWSC-FIFAKTGDSA-N
• XLogP: 5.83
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate?

The IUPAC name of methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate (CID 134339492) is methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate?

The canonical SMILES for methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate is COC(=O)CCC1CCCN1C1CCN(c2cnc3c(C)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)[C@@H](C)C1.

What is the InChIKey of methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate?

The InChIKey is YMPOMPZNIARWSC-FIFAKTGDSA-N. The full InChI is InChI=1S/C28H36Cl2N6O2/c1-17-14-22(35-12-5-6-21(35)8-10-26(37)38-4)11-13-34(17)25-16-31-27-18(2)33-36(28(27)32-25)19(3)23-9-7-20(29)15-24(23)30/h7,9,15-17,19,21-22H,5-6,8,10-14H2,1-4H3/t17-,19+,21?,22?/m0/s1.

What are the key properties of methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate?

methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate has a molecular weight of 559.54 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(2S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 134339492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).