tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C133H121Cl4F5N28O9 — CID 158870067

About tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 158870067) has the molecular formula C133H121Cl4F5N28O9 and a molecular weight of 2492.42 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• PubChem CID: 158870067
• Molecular Formula: C133H121Cl4F5N28O9
• Molecular Weight: 2492.42 g/mol
• Exact Mass: 2488.85
• IUPAC Name: tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• SMILES: CC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CCNCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCC(=O)O)nc3F)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H27ClFN5O3.C27H26ClFN6O.C26H24ClFN6O.C26H25FN6O.C25H19ClFN5O3/c1-29(2,3)39-24(37)9-6-14-33-27-23(30)15-22(26(31)34-27)25-20-7-4-5-8-21(20)28(38)36(35-25)17-19-12-10-18(16-32)11-13-19;1-2-31-13-5-6-14-32-26-23(28)15-22(25(29)33-26)24-20-7-3-4-8-21(20)27(36)35(34-24)17-19-11-9-18(16-30)10-12-19;1-2-30-12-5-13-31-25-22(27)14-21(24(28)32-25)23-19-6-3-4-7-20(19)26(35)34(33-23)16-18-10-8-17(15-29)9-11-18;1-2-29-14-5-15-30-23-13-12-22(25(27)31-23)24-20-6-3-4-7-21(20)26(34)33(32-24)17-19-10-8-18(16-28)9-11-19;26-20-12-19(23(27)30-24(20)29-11-3-6-21(33)34)22-17-4-1-2-5-18(17)25(35)32(31-22)14-16-9-7-15(13-28)8-10-16/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34);3-4,7-12,15,31H,2,5-6,13-14,17H2,1H3,(H,32,33);3-4,6-11,14,30H,2,5,12-13,16H2,1H3,(H,31,32);3-4,6-13,29H,2,5,14-15,17H2,1H3,(H,30,31);1-2,4-5,7-10,12H,3,6,11,14H2,(H,29,30)(H,33,34)
• InChIKey: JBSRJMFFMKVWRT-UHFFFAOYSA-N
• XLogP: 23.64
• TPSA: 517.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2492.42
LogP ≤ 5	23.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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 tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The IUPAC name of tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 158870067) is tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

What is the SMILES notation for tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The canonical SMILES for tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CCNCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCC(=O)O)nc3F)c3ccccc3c2=O)cc1.

What is the InChIKey of tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The InChIKey is JBSRJMFFMKVWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3.C27H26ClFN6O.C26H24ClFN6O.C26H25FN6O.C25H19ClFN5O3/c1-29(2,3)39-24(37)9-6-14-33-27-23(30)15-22(26(31)34-27)25-20-7-4-5-8-21(20)28(38)36(35-25)17-19-12-10-18(16-32)11-13-19;1-2-31-13-5-6-14-32-26-23(28)15-22(25(29)33-26)24-20-7-3-4-8-21(20)27(36)35(34-24)17-19-11-9-18(16-30)10-12-19;1-2-30-12-5-13-31-25-22(27)14-21(24(28)32-25)23-19-6-3-4-7-20(19)26(35)34(33-23)16-18-10-8-17(15-29)9-11-18;1-2-29-14-5-15-30-23-13-12-22(25(27)31-23)24-20-6-3-4-7-21(20)26(34)33(32-24)17-19-10-8-18(16-28)9-11-19;26-20-12-19(23(27)30-24(20)29-11-3-6-21(33)34)22-17-4-1-2-5-18(17)25(35)32(31-22)14-16-9-7-15(13-28)8-10-16/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34);3-4,7-12,15,31H,2,5-6,13-14,17H2,1H3,(H,32,33);3-4,6-11,14,30H,2,5,12-13,16H2,1H3,(H,31,32);3-4,6-13,29H,2,5,14-15,17H2,1H3,(H,30,31);1-2,4-5,7-10,12H,3,6,11,14H2,(H,29,30)(H,33,34).

What are the key properties of tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 2492.42 g/mol, XLogP of 23.64, 44 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate;4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoic acid;4-[[4-[5-chloro-6-[4-(ethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[3-(ethylamino)propylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 158870067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).