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

C27H35ClN6O2 — CID 134335380

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

3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134335380) has the molecular formula C27H35ClN6O2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 134335380
• Molecular Formula: C27H35ClN6O2
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.25
• IUPAC Name: 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• SMILES: Cc1cc(Cl)ccc1C(C)n1nc(C)c2ncc(N3CCC(N4CCCC4CCC(=O)O)CC3)nc21
• InChI: InChI=1S/C27H35ClN6O2/c1-17-15-20(28)6-8-23(17)19(3)34-27-26(18(2)31-34)29-16-24(30-27)32-13-10-22(11-14-32)33-12-4-5-21(33)7-9-25(35)36/h6,8,15-16,19,21-22H,4-5,7,9-14H2,1-3H3,(H,35,36)
• InChIKey: WPQUJTKDVKPDHM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The IUPAC name of 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134335380) is 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid is Cc1cc(Cl)ccc1C(C)n1nc(C)c2ncc(N3CCC(N4CCCC4CCC(=O)O)CC3)nc21.

What is the InChIKey of 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

The InChIKey is WPQUJTKDVKPDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O2/c1-17-15-20(28)6-8-23(17)19(3)34-27-26(18(2)31-34)29-16-24(30-27)32-13-10-22(11-14-32)33-12-4-5-21(33)7-9-25(35)36/h6,8,15-16,19,21-22H,4-5,7,9-14H2,1-3H3,(H,35,36).

What are the key properties of 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid?

3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 511.07 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134335380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).