6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C22H20F4N4O2 — CID 134279137

IUPAC6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccccn3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4.C2HF3O2/c21-16-5-3-4-15-17-12-22-13-25(17)20(19(15)16)14-7-10-24(11-8-14)18-6-1-2-9-23-18;3-2(4,5)1(6)7/h1-6,9,12-14,20H,7-8,10-11H2;(H,6,7)
InChIKeyMQSMCDVRVMNZMV-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.54
Rot. Bonds2

About 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279137) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279137
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccccn3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19FN4.C2HF3O2/c21-16-5-3-4-15-17-12-22-13-25(17)20(19(15)16)14-7-10-24(11-8-14)18-6-1-2-9-23-18;3-2(4,5)1(6)7/h1-6,9,12-14,20H,7-8,10-11H2;(H,6,7)
InChIKeyMQSMCDVRVMNZMV-UHFFFAOYSA-N
XLogP4.54
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279137) is 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Fc1cccc2c1C(C1CCN(c3ccccn3)CC1)n1cncc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is MQSMCDVRVMNZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4.C2HF3O2/c21-16-5-3-4-15-17-12-22-13-25(17)20(19(15)16)14-7-10-24(11-8-14)18-6-1-2-9-23-18;3-2(4,5)1(6)7/h1-6,9,12-14,20H,7-8,10-11H2;(H,6,7).
What are the key properties of 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 448.42 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-pyridin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).