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

C27H28FN5O — CID 122650397

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

6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 122650397) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

• Compound Name: 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• PubChem CID: 122650397
• Molecular Formula: C27H28FN5O
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.23
• IUPAC Name: 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• SMILES: COCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1
• InChI: InChI=1S/C27H28FN5O/c1-34-14-13-32-17-21(15-30-32)19-5-7-22(8-6-19)31-11-9-20(10-12-31)27-26-23(3-2-4-24(26)28)25-16-29-18-33(25)27/h2-8,15-18,20,27H,9-14H2,1H3
• InChIKey: XANOGKVQLSCDIR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 122650397) is 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)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-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The canonical SMILES for 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is COCCn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1.

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

The InChIKey is XANOGKVQLSCDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-34-14-13-32-17-21(15-30-32)19-5-7-22(8-6-19)31-11-9-20(10-12-31)27-26-23(3-2-4-24(26)28)25-16-29-18-33(25)27/h2-8,15-18,20,27H,9-14H2,1H3.

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

6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 457.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[1-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 122650397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).