6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

C17H14F3INO2Y- — CID 153451949

About 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium

6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153451949) has the molecular formula C17H14F3INO2Y- and a molecular weight of 537.11 g/mol. Its IUPAC name is 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

• Compound Name: 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
• PubChem CID: 153451949
• Molecular Formula: C17H14F3INO2Y-
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.91
• IUPAC Name: 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
• SMILES: CC#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(F)c1.[Y]
• InChI: InChI=1S/C17H14F3INO2.Y/c1-2-3-8-24-11-4-5-12(13(18)9-11)15-7-6-14(21)17(23)22(15)10-16(19)20;/h4-5,9,14,16H,6,8,10H2,1H3;/q-1
• InChIKey: ACFAHVTWTUXTBX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?

The IUPAC name of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153451949) is 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

What is the SMILES notation for 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?

The canonical SMILES for 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is CC#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(F)c1.[Y].

What is the InChIKey of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?

The InChIKey is ACFAHVTWTUXTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3INO2.Y/c1-2-3-8-24-11-4-5-12(13(18)9-11)15-7-6-14(21)17(23)22(15)10-16(19)20;/h4-5,9,14,16H,6,8,10H2,1H3;/q-1;.

What are the key properties of 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?

6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 537.11 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-but-2-ynoxy-2-fluorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153451949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).