4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile

C111H79F5N24O6 — CID 157336117

IUPAC4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCC(=O)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CN(C)c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3ccc(N)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16FN5O2.C23H18FN5O.C22H16FN5O.C22H15FN4O.C21H14FN5O/c1-14(30)26-20-11-10-19(22(24)27-20)21-17-4-2-3-5-18(17)23(31)29(28-21)13-16-8-6-15(12-25)7-9-16;1-28(2)20-12-11-19(22(24)26-20)21-17-5-3-4-6-18(17)23(30)29(27-21)14-16-9-7-15(13-25)8-10-16;1-25-19-11-10-18(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;1-14-6-11-19(21(23)25-14)20-17-4-2-3-5-18(17)22(28)27(26-20)13-16-9-7-15(12-24)8-10-16;22-20-17(9-10-18(24)25-20)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-23)6-8-14/h2-11H,13H2,1H3,(H,26,27,30);3-12H,14H2,1-2H3;2-11H,13H2,1H3,(H,25,26);2-11H,13H2,1H3;1-10H,12H2,(H2,24,25)
InChIKeyBFVVOWSBBGQIFD-UHFFFAOYSA-N
MW1940.00 g/mol
LogP17.54
Rot. Bonds18

About 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 157336117) has the molecular formula C111H79F5N24O6 and a molecular weight of 1940.00 g/mol. Its IUPAC name is 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID157336117
Molecular FormulaC111H79F5N24O6
Molecular Weight1940.00 g/mol
Exact Mass1938.65
IUPAC Name4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCC(=O)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CN(C)c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3ccc(N)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H16FN5O2.C23H18FN5O.C22H16FN5O.C22H15FN4O.C21H14FN5O/c1-14(30)26-20-11-10-19(22(24)27-20)21-17-4-2-3-5-18(17)23(31)29(28-21)13-16-8-6-15(12-25)7-9-16;1-28(2)20-12-11-19(22(24)26-20)21-17-5-3-4-6-18(17)23(30)29(27-21)14-16-9-7-15(13-25)8-10-16;1-25-19-11-10-18(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;1-14-6-11-19(21(23)25-14)20-17-4-2-3-5-18(17)22(28)27(26-20)13-16-9-7-15(12-24)8-10-16;22-20-17(9-10-18(24)25-20)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-23)6-8-14/h2-11H,13H2,1H3,(H,26,27,30);3-12H,14H2,1-2H3;2-11H,13H2,1H3,(H,25,26);2-11H,13H2,1H3;1-10H,12H2,(H2,24,25)
InChIKeyBFVVOWSBBGQIFD-UHFFFAOYSA-N
XLogP17.54
TPSA428.24 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.00
LogP ≤ 517.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-Fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653863
N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide
CID 146653862
4-[[4-[6-[2-(Ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653423
4-[[4-[6-[3-(Dimethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653454
4-[[4-[6-[4-(Dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653455
4-[[4-[6-[2-(Dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653460
4-[[4-[2-Fluoro-6-(3,3,3-trifluoropropylamino)pyridin-3-yl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653483
4-[[4-[2-Fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653542
4-[[4-[6-[3-(Ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653549
4-[[4-[6-(Tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653559
4-[[4-[2-Fluoro-6-(propylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 157840632
N-[3-(6-amino-5-cyano-4-methyl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-(2-amino-5-cyano-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-(6-amino-5-cyano-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[5-(6-amino-5-cyano-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[3-[5-cyano-6-(methylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[5-[5-cyano-6-(methylamino)-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 158084549

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 157336117) is 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is CC(=O)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CN(C)c1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.Cc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3ccc(N)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is BFVVOWSBBGQIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2.C23H18FN5O.C22H16FN5O.C22H15FN4O.C21H14FN5O/c1-14(30)26-20-11-10-19(22(24)27-20)21-17-4-2-3-5-18(17)23(31)29(28-21)13-16-8-6-15(12-25)7-9-16;1-28(2)20-12-11-19(22(24)26-20)21-17-5-3-4-6-18(17)23(30)29(27-21)14-16-9-7-15(13-25)8-10-16;1-25-19-11-10-18(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;1-14-6-11-19(21(23)25-14)20-17-4-2-3-5-18(17)22(28)27(26-20)13-16-9-7-15(12-24)8-10-16;22-20-17(9-10-18(24)25-20)19-15-3-1-2-4-16(15)21(28)27(26-19)12-14-7-5-13(11-23)6-8-14/h2-11H,13H2,1H3,(H,26,27,30);3-12H,14H2,1-2H3;2-11H,13H2,1H3,(H,25,26);2-11H,13H2,1H3;1-10H,12H2,(H2,24,25).
What are the key properties of 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 1940.00 g/mol, XLogP of 17.54, 18 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide;4-[[4-[6-(dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 157336117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).