N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H16ClF5N4O2 — CID 166821744

About N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821744) has the molecular formula C28H16ClF5N4O2 and a molecular weight of 570.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821744
• Molecular Formula: C28H16ClF5N4O2
• Molecular Weight: 570.91 g/mol
• Exact Mass: 570.09
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1cc(C#Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C28H16ClF5N4O2/c1-38-13-15(12-35-38)3-2-14-6-21-24(25(37-27(21)40)20-11-18(30)4-5-22(20)29)23(7-14)36-26(39)16-8-17(28(32,33)34)10-19(31)9-16/h4-13,25H,1H3,(H,36,39)(H,37,40)
• InChIKey: LPBQYDCGZYSZMO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.91
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821744) is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cc(C#Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is LPBQYDCGZYSZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClF5N4O2/c1-38-13-15(12-35-38)3-2-14-6-21-24(25(37-27(21)40)20-11-18(30)4-5-22(20)29)23(7-14)36-26(39)16-8-17(28(32,33)34)10-19(31)9-16/h4-13,25H,1H3,(H,36,39)(H,37,40).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 570.91 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).