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

C17H14ClF2INO2Y- — CID 153450826

IUPAC6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCC#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C17H14ClF2INO2.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;
InChIKeyBZKPLHBHJABZPZ-UHFFFAOYSA-N
MW553.56 g/mol
LogP4.18
Rot. Bonds5

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

6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (PubChem CID 153450826) has the molecular formula C17H14ClF2INO2Y- and a molecular weight of 553.56 g/mol. Its IUPAC name is 6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium.

Molecular Properties

Compound Name6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
PubChem CID153450826
Molecular FormulaC17H14ClF2INO2Y-
Molecular Weight553.56 g/mol
Exact Mass552.88
IUPAC Name6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
SMILESCC#CCOc1ccc(C2=[C-]CC(I)C(=O)N2CC(F)F)c(Cl)c1.[Y]
InChIInChI=1S/C17H14ClF2INO2.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;
InChIKeyBZKPLHBHJABZPZ-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-2-ynoxy-2-chlorophenyl)-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-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium (CID 153450826) is 6-(4-but-2-ynoxy-2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)c1.[Y].
What is the InChIKey of 6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
The InChIKey is BZKPLHBHJABZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2INO2.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-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium?
6-(4-but-2-ynoxy-2-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium has a molecular weight of 553.56 g/mol, XLogP of 4.18, 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-chlorophenyl)-1-(2,2-difluoroethyl)-3-iodo-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium is sourced from PubChem (CID 153450826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).