3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride

C28H37Cl2FN6O2 — CID 162180933

About 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride

3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride (PubChem CID 162180933) has the molecular formula C28H37Cl2FN6O2 and a molecular weight of 579.55 g/mol. Its IUPAC name is 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride
• PubChem CID: 162180933
• Molecular Formula: C28H37Cl2FN6O2
• Molecular Weight: 579.55 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride
• SMILES: Cc1cc(Cl)ccc1C(C)n1nc(C)c2ncc(N3CCC(N4CCCC4CC(F)C(=O)O)C(C)C3)nc21.Cl
• InChI: InChI=1S/C28H36ClFN6O2.ClH/c1-16-12-20(29)7-8-22(16)19(4)36-27-26(18(3)33-36)31-14-25(32-27)34-11-9-24(17(2)15-34)35-10-5-6-21(35)13-23(30)28(37)38;/h7-8,12,14,17,19,21,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38);1H
• InChIKey: YJVHVUOVCVJTFT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	5.62
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]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride?

The IUPAC name of 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride (CID 162180933) is 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride.

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

The canonical SMILES for 3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride is Cc1cc(Cl)ccc1C(C)n1nc(C)c2ncc(N3CCC(N4CCCC4CC(F)C(=O)O)C(C)C3)nc21.Cl.

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

The InChIKey is YJVHVUOVCVJTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O2.ClH/c1-16-12-20(29)7-8-22(16)19(4)36-27-26(18(3)33-36)31-14-25(32-27)34-11-9-24(17(2)15-34)35-10-5-6-21(35)13-23(30)28(37)38;/h7-8,12,14,17,19,21,23-24H,5-6,9-11,13,15H2,1-4H3,(H,37,38);1H.

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

3-[1-[1-[1-[1-(4-chloro-2-methylphenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride has a molecular weight of 579.55 g/mol, XLogP of 5.62, 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]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2-fluoropropanoic acid;hydrochloride is sourced from PubChem (CID 162180933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).