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

C28H36Cl2N6O2 — CID 134335345

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

3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid (PubChem CID 134335345) has the molecular formula C28H36Cl2N6O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid
• PubChem CID: 134335345
• Molecular Formula: C28H36Cl2N6O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 558.23
• IUPAC Name: 3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@@H](CCC(=O)O)C4)[C@@H](C)C3)cnc12
• InChI: InChI=1S/C28H36Cl2N6O2/c1-17-15-35(12-10-24(17)34-11-4-5-20(16-34)6-9-26(37)38)25-14-31-27-18(2)33-36(28(27)32-25)19(3)22-8-7-21(29)13-23(22)30/h7-8,13-14,17,19-20,24H,4-6,9-12,15-16H2,1-3H3,(H,37,38)/t17-,19+,20-,24?/m0/s1
• InChIKey: AVDCDZLSRNMQRU-HGBLARMHSA-N
• XLogP: 5.84
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid (CID 134335345) is 3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@@H](CCC(=O)O)C4)[C@@H](C)C3)cnc12.

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

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

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

3-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic 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-[(3S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 134335345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).