4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C22H12F4N4O — CID 146653436

IUPAC4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(C(F)(F)F)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H12F4N4O/c23-20-17(9-10-18(28-20)22(24,25)26)19-15-3-1-2-4-16(15)21(31)30(29-19)12-14-7-5-13(11-27)6-8-14/h1-10H,12H2
InChIKeyHXGVIZXINKCDJH-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.54
Rot. Bonds3

About 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653436) has the molecular formula C22H12F4N4O and a molecular weight of 424.36 g/mol. Its IUPAC name is 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653436
Molecular FormulaC22H12F4N4O
Molecular Weight424.36 g/mol
Exact Mass424.09
IUPAC Name4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(C(F)(F)F)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H12F4N4O/c23-20-17(9-10-18(28-20)22(24,25)26)19-15-3-1-2-4-16(15)21(31)30(29-19)12-14-7-5-13(11-27)6-8-14/h1-10H,12H2
InChIKeyHXGVIZXINKCDJH-UHFFFAOYSA-N
XLogP4.54
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653455
4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653476
4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 9370781
4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653544
3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid
CID 146653463
ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
CID 146653406
2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]phthalazin-1-one
CID 146653757
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562
4-[[4-[5-chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 159824065
5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]pyrimidine-2-carbonitrile
CID 146653412
4-[(2-benzyl-3,5-dioxo-6-phenyl-1,2,4-triazin-4-yl)methyl]benzonitrile
CID 171781835
4-[[3-(5-formylfuran-2-yl)indazol-1-yl]methyl]benzonitrile
CID 22239023

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653436) is 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3ccc(C(F)(F)F)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is HXGVIZXINKCDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N4O/c23-20-17(9-10-18(28-20)22(24,25)26)19-15-3-1-2-4-16(15)21(31)30(29-19)12-14-7-5-13(11-27)6-8-14/h1-10H,12H2.
What are the key properties of 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 424.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).