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

C21H19F4N5O2 — CID 134279090

IUPAC6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN5.C2HF3O2/c20-15-4-1-3-14-16-11-21-12-25(16)18(17(14)15)13-5-9-24(10-6-13)19-22-7-2-8-23-19;3-2(4,5)1(6)7/h1-4,7-8,11-13,18H,5-6,9-10H2;(H,6,7)
InChIKeyYSBRQBHEZCGRQA-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.93
Rot. Bonds2

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

6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279090) has the molecular formula C21H19F4N5O2 and a molecular weight of 449.41 g/mol. Its IUPAC name is 6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279090
Molecular FormulaC21H19F4N5O2
Molecular Weight449.41 g/mol
Exact Mass449.15
IUPAC Name6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18FN5.C2HF3O2/c20-15-4-1-3-14-16-11-21-12-25(16)18(17(14)15)13-5-9-24(10-6-13)19-22-7-2-8-23-19;3-2(4,5)1(6)7/h1-4,7-8,11-13,18H,5-6,9-10H2;(H,6,7)
InChIKeyYSBRQBHEZCGRQA-UHFFFAOYSA-N
XLogP3.93
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279090) is 6-fluoro-5-(1-pyrimidin-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-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Fc1cccc2c1C(C1CCN(c3ncccn3)CC1)n1cncc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is YSBRQBHEZCGRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5.C2HF3O2/c20-15-4-1-3-14-16-11-21-12-25(16)18(17(14)15)13-5-9-24(10-6-13)19-22-7-2-8-23-19;3-2(4,5)1(6)7/h1-4,7-8,11-13,18H,5-6,9-10H2;(H,6,7).
What are the key properties of 6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 449.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-pyrimidin-2-ylpiperidin-4-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).