6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

C₃₁H₃₄FN₅O₂ — CID 122650493

About 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 122650493) has the molecular formula C₃₁H₃₄FN₅O₂ and a molecular weight of 527.64 g/mol. Its IUPAC name is 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

• Compound Name: 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• PubChem CID: 122650493
• Molecular Formula: C₃₁H₃₄FN₅O₂
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.27
• IUPAC Name: 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• SMILES: Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn(CCOC5CCCCO5)c4)cc3)CC1)n1cncc1-2
• InChI: InChI=1S/C31H34FN5O2/c32-27-5-3-4-26-28-19-33-21-37(28)31(30(26)27)23-11-13-35(14-12-23)25-9-7-22(8-10-25)24-18-34-36(20-24)15-17-39-29-6-1-2-16-38-29/h3-5,7-10,18-21,23,29,31H,1-2,6,11-17H2
• InChIKey: DGKGUHUGZZSJRL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 57.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The IUPAC name of 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 122650493) is 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

What is the SMILES notation for 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The canonical SMILES for 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn(CCOC5CCCCO5)c4)cc3)CC1)n1cncc1-2.

What is the InChIKey of 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The InChIKey is DGKGUHUGZZSJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c32-27-5-3-4-26-28-19-33-21-37(28)31(30(26)27)23-11-13-35(14-12-23)25-9-7-22(8-10-25)24-18-34-36(20-24)15-17-39-29-6-1-2-16-38-29/h3-5,7-10,18-21,23,29,31H,1-2,6,11-17H2.

What are the key properties of 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 527.64 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[1-[4-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 122650493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122650493 — identifiers, structure, computed properties (public domain)

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