6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C22H19F4N3O2 — CID 134279109

IUPAC6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccccc3)C1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN3.C2HF3O2/c21-17-8-4-7-16-18-11-22-13-24(18)20(19(16)17)14-9-10-23(12-14)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-8,11,13-14,20H,9-10,12H2;(H,6,7)
InChIKeyNGOPKAMZICEQOD-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.75
Rot. Bonds2

About 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 134279109) has the molecular formula C22H19F4N3O2 and a molecular weight of 433.41 g/mol. Its IUPAC name is 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
PubChem CID134279109
Molecular FormulaC22H19F4N3O2
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c1C(C1CCN(c3ccccc3)C1)n1cncc1-2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18FN3.C2HF3O2/c21-17-8-4-7-16-18-11-22-13-24(18)20(19(16)17)14-9-10-23(12-14)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-8,11,13-14,20H,9-10,12H2;(H,6,7)
InChIKeyNGOPKAMZICEQOD-UHFFFAOYSA-N
XLogP4.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 134279109) is 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is Fc1cccc2c1C(C1CCN(c3ccccc3)C1)n1cncc1-2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
The InChIKey is NGOPKAMZICEQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3.C2HF3O2/c21-17-8-4-7-16-18-11-22-13-24(18)20(19(16)17)14-9-10-23(12-14)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-8,11,13-14,20H,9-10,12H2;(H,6,7).
What are the key properties of 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?
6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 433.41 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134279109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).