Apalutamide-d4

C21H15F4N5O2S — CID 86342611

IUPAC4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILES[2H]C1(CC(C12C(=O)N(C(=S)N2C3=CC(=C(C=C3)C(=O)NC)F)C4=CC(=C(N=C4)C#N)C(F)(F)F)([2H])[2H])[2H]
InChIInChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)/i5D2,6D2
InChIKeyHJBWBFZLDZWPHF-NZLXMSDQSA-N
MW481.50 g/mol
LogP3.00
Rot. Bonds3

About Apalutamide-d4

Apalutamide-d4 (PubChem CID 86342611) has the molecular formula C21H15F4N5O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameApalutamide-d4
PubChem CID86342611
Molecular FormulaC21H15F4N5O2S
Molecular Weight481.50 g/mol
Exact Mass481.11
IUPAC Name4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
SMILES[2H]C1(CC(C12C(=O)N(C(=S)N2C3=CC(=C(C=C3)C(=O)NC)F)C4=CC(=C(N=C4)C#N)C(F)(F)F)([2H])[2H])[2H]
InChIInChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)/i5D2,6D2
InChIKeyHJBWBFZLDZWPHF-NZLXMSDQSA-N
XLogP3.00
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity886

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Apalutamide-d4?
The IUPAC name of Apalutamide-d4 (CID 86342611) is 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1,1,3,3-tetradeuterio-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for Apalutamide-d4?
The canonical SMILES for Apalutamide-d4 is [2H]C1(CC(C12C(=O)N(C(=S)N2C3=CC(=C(C=C3)C(=O)NC)F)C4=CC(=C(N=C4)C#N)C(F)(F)F)([2H])[2H])[2H].
What is the InChIKey of Apalutamide-d4?
The InChIKey is HJBWBFZLDZWPHF-NZLXMSDQSA-N. The full InChI is InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)/i5D2,6D2.
What are the key properties of Apalutamide-d4?
Apalutamide-d4 has a molecular weight of 481.50 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Apalutamide-d4 is sourced from PubChem (CID 86342611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).