5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione

C22H11ClF4N6O2 — CID 59354119

About 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione

5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione (PubChem CID 59354119) has the molecular formula C22H11ClF4N6O2 and a molecular weight of 502.82 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione
• PubChem CID: 59354119
• Molecular Formula: C22H11ClF4N6O2
• Molecular Weight: 502.82 g/mol
• Exact Mass: 502.06
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione
• SMILES: O=C1NC(=O)c2cc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3-n3ccc(C(F)(F)F)n3)ccc21
• InChI: InChI=1S/C22H11ClF4N6O2/c23-15-8-11(2-4-16(15)24)29-21-28-9-14(10-1-3-12-13(7-10)20(35)31-19(12)34)18(30-21)33-6-5-17(32-33)22(25,26)27/h1-9H,(H,28,29,30)(H,31,34,35)
• InChIKey: UIFOGGGUZHTGQL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.82
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione (CID 59354119) is 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione is O=C1NC(=O)c2cc(-c3cnc(Nc4ccc(F)c(Cl)c4)nc3-n3ccc(C(F)(F)F)n3)ccc21.

What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?

The InChIKey is UIFOGGGUZHTGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF4N6O2/c23-15-8-11(2-4-16(15)24)29-21-28-9-14(10-1-3-12-13(7-10)20(35)31-19(12)34)18(30-21)33-6-5-17(32-33)22(25,26)27/h1-9H,(H,28,29,30)(H,31,34,35).

What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione?

5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione has a molecular weight of 502.82 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 59354119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).