4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate

C150H125Cl3F6N30O14 — CID 157080695

About 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate

4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate (PubChem CID 157080695) has the molecular formula C150H125Cl3F6N30O14 and a molecular weight of 2792.19 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate
• PubChem CID: 157080695
• Molecular Formula: C150H125Cl3F6N30O14
• Molecular Weight: 2792.19 g/mol
• Exact Mass: 2788.90
• IUPAC Name: 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate
• SMILES: CCOC(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCCO)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCO)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCCCCO)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCCCO)nc3F)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C26H21ClFN5O3.C26H22FN5O3.C25H21ClFN5O2.C25H22FN5O2.C24H19ClFN5O2.C24H20FN5O2/c1-36-22(34)7-4-12-30-25-21(27)13-20(24(28)31-25)23-18-5-2-3-6-19(18)26(35)33(32-23)15-17-10-8-16(14-29)9-11-17;1-2-35-23(33)13-14-29-22-12-11-21(25(27)30-22)24-19-5-3-4-6-20(19)26(34)32(31-24)16-18-9-7-17(15-28)8-10-18;26-21-13-20(23(27)30-24(21)29-11-3-4-12-33)22-18-5-1-2-6-19(18)25(34)32(31-22)15-17-9-7-16(14-28)8-10-17;26-24-21(11-12-22(29-24)28-13-3-4-14-32)23-19-5-1-2-6-20(19)25(33)31(30-23)16-18-9-7-17(15-27)8-10-18;25-20-12-19(22(26)29-23(20)28-10-3-11-32)21-17-4-1-2-5-18(17)24(33)31(30-21)14-16-8-6-15(13-27)7-9-16;25-23-20(10-11-21(28-23)27-12-3-13-31)22-18-4-1-2-5-19(18)24(32)30(29-22)15-17-8-6-16(14-26)7-9-17/h2-3,5-6,8-11,13H,4,7,12,15H2,1H3,(H,30,31);3-12H,2,13-14,16H2,1H3,(H,29,30);1-2,5-10,13,33H,3-4,11-12,15H2,(H,29,30);1-2,5-12,32H,3-4,13-14,16H2,(H,28,29);1-2,4-9,12,32H,3,10-11,14H2,(H,28,29);1-2,4-11,31H,3,12-13,15H2,(H,27,28)
• InChIKey: ADMWRRQGDLABAU-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 635.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 46
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2792.19
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?

The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate (CID 157080695) is 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate.

What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?

The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate is CCOC(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCCO)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCO)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCCCCO)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCCCO)nc3F)c3ccccc3c2=O)cc1.

What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?

The InChIKey is ADMWRRQGDLABAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3.C26H22FN5O3.C25H21ClFN5O2.C25H22FN5O2.C24H19ClFN5O2.C24H20FN5O2/c1-36-22(34)7-4-12-30-25-21(27)13-20(24(28)31-25)23-18-5-2-3-6-19(18)26(35)33(32-23)15-17-10-8-16(14-29)9-11-17;1-2-35-23(33)13-14-29-22-12-11-21(25(27)30-22)24-19-5-3-4-6-20(19)26(34)32(31-24)16-18-9-7-17(15-28)8-10-18;26-21-13-20(23(27)30-24(21)29-11-3-4-12-33)22-18-5-1-2-6-19(18)25(34)32(31-22)15-17-9-7-16(14-28)8-10-17;26-24-21(11-12-22(29-24)28-13-3-4-14-32)23-19-5-1-2-6-20(19)25(33)31(30-23)16-18-9-7-17(15-27)8-10-18;25-20-12-19(22(26)29-23(20)28-10-3-11-32)21-17-4-1-2-5-18(17)24(33)31(30-21)14-16-8-6-15(13-27)7-9-16;25-23-20(10-11-21(28-23)27-12-3-13-31)22-18-4-1-2-5-19(18)24(32)30(29-22)15-17-8-6-16(14-26)7-9-17/h2-3,5-6,8-11,13H,4,7,12,15H2,1H3,(H,30,31);3-12H,2,13-14,16H2,1H3,(H,29,30);1-2,5-10,13,33H,3-4,11-12,15H2,(H,29,30);1-2,5-12,32H,3-4,13-14,16H2,(H,28,29);1-2,4-9,12,32H,3,10-11,14H2,(H,28,29);1-2,4-11,31H,3,12-13,15H2,(H,27,28).

What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?

4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate has a molecular weight of 2792.19 g/mol, XLogP of 23.75, 46 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(4-hydroxybutylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate is sourced from PubChem (CID 157080695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).