6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

C28H28FN5O — CID 122650483

About 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 122650483) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

• Compound Name: 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• PubChem CID: 122650483
• Molecular Formula: C28H28FN5O
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.23
• IUPAC Name: 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
• SMILES: Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn([C@@H]5CCOC5)c4)cc3)CC1)n1cncc1-2
• InChI: InChI=1S/C28H28FN5O/c29-25-3-1-2-24-26-15-30-18-33(26)28(27(24)25)20-8-11-32(12-9-20)22-6-4-19(5-7-22)21-14-31-34(16-21)23-10-13-35-17-23/h1-7,14-16,18,20,23,28H,8-13,17H2/t23-,28?/m1/s1
• InChIKey: ZWEJPDIIRUPXNE-YFIOFSHDSA-N
• XLogP: 5.33
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	5.33
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-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The IUPAC name of 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 122650483) is 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]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-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The canonical SMILES for 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn([C@@H]5CCOC5)c4)cc3)CC1)n1cncc1-2.

What is the InChIKey of 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

The InChIKey is ZWEJPDIIRUPXNE-YFIOFSHDSA-N. The full InChI is InChI=1S/C28H28FN5O/c29-25-3-1-2-24-26-15-30-18-33(26)28(27(24)25)20-8-11-32(12-9-20)22-6-4-19(5-7-22)21-14-31-34(16-21)23-10-13-35-17-23/h1-7,14-16,18,20,23,28H,8-13,17H2/t23-,28?/m1/s1.

What are the key properties of 6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?

6-fluoro-5-[1-[4-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 469.56 g/mol, XLogP of 5.33, 4 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-[(3R)-oxolan-3-yl]pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 122650483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).