2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine

C26H27FN6 — CID 134462576

About 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine

2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine (PubChem CID 134462576) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine
• PubChem CID: 134462576
• Molecular Formula: C26H27FN6
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine
• SMILES: NCCn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
• InChI: InChI=1S/C26H27FN6/c27-23-3-1-2-22-24-15-29-17-33(24)26(25(22)23)19-8-11-31(12-9-19)21-6-4-18(5-7-21)20-14-30-32(16-20)13-10-28/h1-7,14-17,19,26H,8-13,28H2/t26-/m0/s1
• InChIKey: FEZHNWOSEUCIQR-SANMLTNESA-N
• XLogP: 4.33
• TPSA: 64.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine?

The IUPAC name of 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine (CID 134462576) is 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine.

What is the SMILES notation for 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine?

The canonical SMILES for 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine is NCCn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.

What is the InChIKey of 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine?

The InChIKey is FEZHNWOSEUCIQR-SANMLTNESA-N. The full InChI is InChI=1S/C26H27FN6/c27-23-3-1-2-22-24-15-29-17-33(24)26(25(22)23)19-8-11-31(12-9-19)21-6-4-18(5-7-21)20-14-30-32(16-20)13-10-28/h1-7,14-17,19,26H,8-13,28H2/t26-/m0/s1.

What are the key properties of 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine?

2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine has a molecular weight of 442.54 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]phenyl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 134462576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).