7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C26H19ClF3N3O3 — CID 89314281

IUPAC7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccnc(Cl)c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C24H18ClN3O.C2HF3O2/c25-22-14-17(10-12-26-22)20-6-3-5-18-15-28(24(29)23(18)20)13-11-19-9-8-16-4-1-2-7-21(16)27-19;3-2(4,5)1(6)7/h1-10,12,14H,11,13,15H2;(H,6,7)
InChIKeyAQIPGYZAMOLBNH-UHFFFAOYSA-N
MW513.90 g/mol
LogP5.78
Rot. Bonds4

About 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 89314281) has the molecular formula C26H19ClF3N3O3 and a molecular weight of 513.90 g/mol. Its IUPAC name is 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID89314281
Molecular FormulaC26H19ClF3N3O3
Molecular Weight513.90 g/mol
Exact Mass513.11
IUPAC Name7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccnc(Cl)c2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C24H18ClN3O.C2HF3O2/c25-22-14-17(10-12-26-22)20-6-3-5-18-15-28(24(29)23(18)20)13-11-19-9-8-16-4-1-2-7-21(16)27-19;3-2(4,5)1(6)7/h1-10,12,14H,11,13,15H2;(H,6,7)
InChIKeyAQIPGYZAMOLBNH-UHFFFAOYSA-N
XLogP5.78
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.90
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 89314281) is 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(cccc2-c2ccnc(Cl)c2)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is AQIPGYZAMOLBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O.C2HF3O2/c25-22-14-17(10-12-26-22)20-6-3-5-18-15-28(24(29)23(18)20)13-11-19-9-8-16-4-1-2-7-21(16)27-19;3-2(4,5)1(6)7/h1-10,12,14H,11,13,15H2;(H,6,7).
What are the key properties of 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 513.90 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89314281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).