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

C28H28FN5O — CID 122650584

IUPAC6-fluoro-5-[1-[4-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESFc1cccc2c1C(C1CCN(c3ccc(-c4cnn(C5CCOC5)c4)cc3)CC1)n1cncc1-2
InChIInChI=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
InChIKeyZWEJPDIIRUPXNE-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.33
Rot. Bonds4

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

6-fluoro-5-[1-[4-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 122650584) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-fluoro-5-[1-[4-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[1-[4-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID122650584
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name6-fluoro-5-[1-[4-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESFc1cccc2c1C(C1CCN(c3ccc(-c4cnn(C5CCOC5)c4)cc3)CC1)n1cncc1-2
InChIInChI=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
InChIKeyZWEJPDIIRUPXNE-UHFFFAOYSA-N
XLogP5.33
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[4-[1-(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-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 122650584) is 6-fluoro-5-[1-[4-[1-(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-(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-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is Fc1cccc2c1C(C1CCN(c3ccc(-c4cnn(C5CCOC5)c4)cc3)CC1)n1cncc1-2.
What is the InChIKey of 6-fluoro-5-[1-[4-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is ZWEJPDIIRUPXNE-UHFFFAOYSA-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.
What are the key properties of 6-fluoro-5-[1-[4-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[1-[4-[1-(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-(oxolan-3-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 122650584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).