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

C23H19F3N4O3 — CID 138585390

IUPAC6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCCc1ccc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)nc(Nc3cccn(C)c3=O)c2c1
InChIInChI=1S/C23H19F3N4O3/c1-3-14-6-11-17-18(13-14)20(27-19-5-4-12-29(2)22(19)32)28-30(21(17)31)15-7-9-16(10-8-15)33-23(24,25)26/h4-13H,3H2,1-2H3,(H,27,28)
InChIKeyQLELVMORHPCZKQ-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.29
Rot. Bonds5

About 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one

6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (PubChem CID 138585390) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
PubChem CID138585390
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
SMILESCCc1ccc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)nc(Nc3cccn(C)c3=O)c2c1
InChIInChI=1S/C23H19F3N4O3/c1-3-14-6-11-17-18(13-14)20(27-19-5-4-12-29(2)22(19)32)28-30(21(17)31)15-7-9-16(10-8-15)33-23(24,25)26/h4-13H,3H2,1-2H3,(H,27,28)
InChIKeyQLELVMORHPCZKQ-UHFFFAOYSA-N
XLogP4.29
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one with MolForge

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Related Compounds

1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one
CID 138585304
6-hydroxy-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 138585361
methyl 4-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]phthalazin-1-yl]amino]-1-pyridinyl]butanoate
CID 138585330
2-[4-(2-methoxyethoxy)phenyl]-4-[(1-methyl-2-oxo-3-pyridinyl)amino]phthalazin-1-one
CID 138585594
4-[[1-[2-(dimethylamino)ethyl]-6-oxopyrimidin-5-yl]amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585460
N,N-dimethyl-2-[2-[2-oxo-3-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]amino]-1-pyridinyl]ethoxy]acetamide
CID 138585459
1-[[1-[(4-benzylmorpholin-3-yl)methyl]-2-oxo-3-pyridinyl]amino]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 138585413
4-(4-fluorophenyl)-6,7-dimethyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 172592812
3-[4-(2-fluoropropan-2-yloxy)phenyl]-1-[[1-[2-(oxetan-3-ylamino)ethyl]-2-oxo-3-pyridinyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 145427318
4-bromo-7-ethenyl-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 138585561
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
CID 22079228

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The IUPAC name of 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one (CID 138585390) is 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one.
What is the SMILES notation for 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The canonical SMILES for 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is CCc1ccc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)nc(Nc3cccn(C)c3=O)c2c1.
What is the InChIKey of 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
The InChIKey is QLELVMORHPCZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-3-14-6-11-17-18(13-14)20(27-19-5-4-12-29(2)22(19)32)28-30(21(17)31)15-7-9-16(10-8-15)33-23(24,25)26/h4-13H,3H2,1-2H3,(H,27,28).
What are the key properties of 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one?
6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one has a molecular weight of 456.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[(1-methyl-2-oxo-3-pyridinyl)amino]-2-[4-(trifluoromethoxy)phenyl]phthalazin-1-one is sourced from PubChem (CID 138585390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).