[5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid

C26H17F5N4O2S — CID 174638069

About [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid

[5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid (PubChem CID 174638069) has the molecular formula C26H17F5N4O2S and a molecular weight of 544.51 g/mol. Its IUPAC name is [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid
• PubChem CID: 174638069
• Molecular Formula: C26H17F5N4O2S
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.10
• IUPAC Name: [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid
• SMILES: NC1=NC(c2ccnc(C(F)(F)F)c2)(c2cc(-c3cncc(CS(=O)O)c3)ccc2F)c2cccc(F)c21
• InChI: InChI=1S/C26H17F5N4O2S/c27-20-5-4-15(16-8-14(11-33-12-16)13-38(36)37)9-19(20)25(17-6-7-34-22(10-17)26(29,30)31)18-2-1-3-21(28)23(18)24(32)35-25/h1-12H,13H2,(H2,32,35)(H,36,37)
• InChIKey: GYKIFHUOKUWOFZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid?

The IUPAC name of [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid (CID 174638069) is [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid.

What is the SMILES notation for [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid?

The canonical SMILES for [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid is NC1=NC(c2ccnc(C(F)(F)F)c2)(c2cc(-c3cncc(CS(=O)O)c3)ccc2F)c2cccc(F)c21.

What is the InChIKey of [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid?

The InChIKey is GYKIFHUOKUWOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N4O2S/c27-20-5-4-15(16-8-14(11-33-12-16)13-38(36)37)9-19(20)25(17-6-7-34-22(10-17)26(29,30)31)18-2-1-3-21(28)23(18)24(32)35-25/h1-12H,13H2,(H2,32,35)(H,36,37).

What are the key properties of [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid?

[5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid has a molecular weight of 544.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[3-amino-4-fluoro-1-[2-(trifluoromethyl)-4-pyridinyl]isoindol-1-yl]-4-fluorophenyl]-3-pyridinyl]methanesulfinic acid is sourced from PubChem (CID 174638069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).