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

C27H34ClFN6O2 — CID 134341343

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

3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134341343) has the molecular formula C27H34ClFN6O2 and a molecular weight of 529.06 g/mol. Its IUPAC name is 3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 134341343
• Molecular Formula: C27H34ClFN6O2
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.24
• IUPAC Name: 3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2F)c2nc(N3CCC(N4CCCC4CCC(=O)O)[C@H](C)C3)cnc12
• InChI: InChI=1S/C27H34ClFN6O2/c1-16-15-33(12-10-23(16)34-11-4-5-20(34)7-9-25(36)37)24-14-30-26-17(2)32-35(27(26)31-24)18(3)21-8-6-19(28)13-22(21)29/h6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H,36,37)/t16-,18-,20?,23?/m1/s1
• InChIKey: SIEJRLDGKHLLJJ-LYQZTLJNSA-N
• XLogP: 5.08
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134341343) is 3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

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

The canonical SMILES for 3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2F)c2nc(N3CCC(N4CCCC4CCC(=O)O)[C@H](C)C3)cnc12.

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

The InChIKey is SIEJRLDGKHLLJJ-LYQZTLJNSA-N. The full InChI is InChI=1S/C27H34ClFN6O2/c1-16-15-33(12-10-23(16)34-11-4-5-20(34)7-9-25(36)37)24-14-30-26-17(2)32-35(27(26)31-24)18(3)21-8-6-19(28)13-22(21)29/h6,8,13-14,16,18,20,23H,4-5,7,9-12,15H2,1-3H3,(H,36,37)/t16-,18-,20?,23?/m1/s1.

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

3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 529.06 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3R)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134341343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).