4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C144H114F6N30O7 — CID 161002348

About 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 161002348) has the molecular formula C144H114F6N30O7 and a molecular weight of 2490.69 g/mol. Its IUPAC name is 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• PubChem CID: 161002348
• Molecular Formula: C144H114F6N30O7
• Molecular Weight: 2490.69 g/mol
• Exact Mass: 2488.94
• IUPAC Name: 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• SMILES: CC(C)(C)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CN(C)CCNc1ccc(-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(N4CCC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NC4CC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NC4COC4)nc3F)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C25H23FN6O.C25H22FN5O.C24H18FN5O2.2C24H18FN5O.C22H15FN4O/c1-31(2)14-13-28-22-12-11-21(24(26)29-22)23-19-5-3-4-6-20(19)25(33)32(30-23)16-18-9-7-17(15-27)8-10-18;1-25(2,3)29-21-13-12-20(23(26)28-21)22-18-6-4-5-7-19(18)24(32)31(30-22)15-17-10-8-16(14-27)9-11-17;25-23-20(9-10-21(28-23)27-17-13-32-14-17)22-18-3-1-2-4-19(18)24(31)30(29-22)12-16-7-5-15(11-26)6-8-16;25-23-20(10-11-21(27-23)29-12-3-13-29)22-18-4-1-2-5-19(18)24(31)30(28-22)15-17-8-6-16(14-26)7-9-17;25-23-20(11-12-21(28-23)27-17-9-10-17)22-18-3-1-2-4-19(18)24(31)30(29-22)14-16-7-5-15(13-26)6-8-16;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/h3-12H,13-14,16H2,1-2H3,(H,28,29);4-13H,15H2,1-3H3,(H,28,29);1-10,17H,12-14H2,(H,27,28);1-2,4-11H,3,12-13,15H2;1-8,11-12,17H,9-10,14H2,(H,27,28);2-11H,13H2,1H3
• InChIKey: TWAXOJIERISDRK-UHFFFAOYSA-N
• XLogP: 23.19
• TPSA: 493.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2490.69
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 161002348) is 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CC(C)(C)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CN(C)CCNc1ccc(-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(N4CCC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NC4CC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NC4COC4)nc3F)c3ccccc3c2=O)cc1.

What is the InChIKey of 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The InChIKey is TWAXOJIERISDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O.C25H22FN5O.C24H18FN5O2.2C24H18FN5O.C22H15FN4O/c1-31(2)14-13-28-22-12-11-21(24(26)29-22)23-19-5-3-4-6-20(19)25(33)32(30-23)16-18-9-7-17(15-27)8-10-18;1-25(2,3)29-21-13-12-20(23(26)28-21)22-18-6-4-5-7-19(18)24(32)31(30-22)15-17-10-8-16(14-27)9-11-17;25-23-20(9-10-21(28-23)27-17-13-32-14-17)22-18-3-1-2-4-19(18)24(31)30(29-22)12-16-7-5-15(11-26)6-8-16;25-23-20(10-11-21(27-23)29-12-3-13-29)22-18-4-1-2-5-19(18)24(31)30(28-22)15-17-8-6-16(14-26)7-9-17;25-23-20(11-12-21(28-23)27-17-9-10-17)22-18-3-1-2-4-19(18)24(31)30(29-22)14-16-7-5-15(13-26)6-8-16;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/h3-12H,13-14,16H2,1-2H3,(H,28,29);4-13H,15H2,1-3H3,(H,28,29);1-10,17H,12-14H2,(H,27,28);1-2,4-11H,3,12-13,15H2;1-8,11-12,17H,9-10,14H2,(H,27,28);2-11H,13H2,1H3.

What are the key properties of 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 2490.69 g/mol, XLogP of 23.19, 28 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(tert-butylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(dimethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-(2-fluoro-6-methyl-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 161002348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).