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

C22H16FN5O — CID 146653863

IUPAC4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C22H16FN5O/c1-25-19-11-10-18(21(23)26-19)20-16-4-2-3-5-17(16)22(29)28(27-20)13-15-8-6-14(12-24)7-9-15/h2-11H,13H2,1H3,(H,25,26)
InChIKeyJJEJGJWUHWKLTH-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.56
Rot. Bonds4

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

4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653863) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653863
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C22H16FN5O/c1-25-19-11-10-18(21(23)26-19)20-16-4-2-3-5-17(16)22(29)28(27-20)13-15-8-6-14(12-24)7-9-15/h2-11H,13H2,1H3,(H,25,26)
InChIKeyJJEJGJWUHWKLTH-UHFFFAOYSA-N
XLogP3.56
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
N-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-4-cyanobenzamide
CID 10221335
WO2022070068, Example 2
CID 163200359
3-Cyano-4-phenyl-N-(6-methylpyridin-2-yl)-benzamide
CID 24965063
2-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145951891
2-(1-oxo-4-phenylphthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 1125223
3-Cyano-4-(4''-fluorophenyl)-N-(6-methylpyridin-2-yl)-benzamid
CID 24864105
3-Cyano-4''-(3-fluorophenyl)-N-(6-methylpyridin-2-yl)-benzamide
CID 24965064
3-Cyano-N-(6-methylpyridin-2-yl)-4-(naphthalen-1-yl)-benzamide
CID 44158162
Methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
CID 146653408
4-[[4-[5-Chloro-6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653457
3-[[3-Chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid
CID 146653463

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653863) is 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is JJEJGJWUHWKLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-25-19-11-10-18(21(23)26-19)20-16-4-2-3-5-17(16)22(29)28(27-20)13-15-8-6-14(12-24)7-9-15/h2-11H,13H2,1H3,(H,25,26).
What are the key properties of 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).