4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

C23H19F3N4O5S — CID 138585289

IUPAC4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCS(=O)(=O)CCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C23H19F3N4O5S/c1-36(33,34)14-13-29-12-4-7-19(22(29)32)27-20-17-5-2-3-6-18(17)21(31)30(28-20)15-8-10-16(11-9-15)35-23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyXHXGKCRROSSJSO-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.23
Rot. Bonds7

About 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 138585289) has the molecular formula C23H19F3N4O5S and a molecular weight of 520.49 g/mol. Its IUPAC name is 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID138585289
Molecular FormulaC23H19F3N4O5S
Molecular Weight520.49 g/mol
Exact Mass520.10
IUPAC Name4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCS(=O)(=O)CCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O
InChIInChI=1S/C23H19F3N4O5S/c1-36(33,34)14-13-29-12-4-7-19(22(29)32)27-20-17-5-2-3-6-18(17)21(31)30(28-20)15-8-10-16(11-9-15)35-23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyXHXGKCRROSSJSO-UHFFFAOYSA-N
XLogP3.23
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one 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 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 138585289) is 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is CS(=O)(=O)CCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c1=O.
What is the InChIKey of 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is XHXGKCRROSSJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5S/c1-36(33,34)14-13-29-12-4-7-19(22(29)32)27-20-17-5-2-3-6-18(17)21(31)30(28-20)15-8-10-16(11-9-15)35-23(24,25)26/h2-12H,13-14H2,1H3,(H,27,28).
What are the key properties of 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 520.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylsulfonylethyl)-2-oxo-3-pyridinyl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 138585289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).