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

C124H99Cl3F5N25O15S2 — CID 158192320

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

4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate (PubChem CID 158192320) has the molecular formula C124H99Cl3F5N25O15S2 and a molecular weight of 2444.80 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
• PubChem CID: 158192320
• Molecular Formula: C124H99Cl3F5N25O15S2
• Molecular Weight: 2444.80 g/mol
• Exact Mass: 2441.62
• IUPAC Name: 4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
• SMILES: CCOC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COC(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CS(=O)(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CS(=O)(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
• InChI: InChI=1S/C26H21ClFN5O3.C25H19ClFN5O3.C25H20FN5O3.C24H19ClFN5O3S.C24H20FN5O3S/c1-2-36-22(34)11-12-30-25-21(27)13-20(24(28)31-25)23-18-5-3-4-6-19(18)26(35)33(32-23)15-17-9-7-16(14-29)8-10-17;1-35-21(33)10-11-29-24-20(26)12-19(23(27)30-24)22-17-4-2-3-5-18(17)25(34)32(31-22)14-16-8-6-15(13-28)7-9-16;1-34-22(32)12-13-28-21-11-10-20(24(26)29-21)23-18-4-2-3-5-19(18)25(33)31(30-23)15-17-8-6-16(14-27)7-9-17;1-35(33,34)11-10-28-23-20(25)12-19(22(26)29-23)21-17-4-2-3-5-18(17)24(32)31(30-21)14-16-8-6-15(13-27)7-9-16;1-34(32,33)13-12-27-21-11-10-20(23(25)28-21)22-18-4-2-3-5-19(18)24(31)30(29-22)15-17-8-6-16(14-26)7-9-17/h3-10,13H,2,11-12,15H2,1H3,(H,30,31);2-9,12H,10-11,14H2,1H3,(H,29,30);2-11H,12-13,15H2,1H3,(H,28,29);2-9,12H,10-11,14H2,1H3,(H,28,29);2-11H,12-13,15H2,1H3,(H,27,28)
• InChIKey: FZXJKKWXFNFVHN-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 565.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2444.80
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate (CID 158192320) is 4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate.

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

The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate is CCOC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COC(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CS(=O)(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CS(=O)(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.

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

The InChIKey is FZXJKKWXFNFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3.C25H19ClFN5O3.C25H20FN5O3.C24H19ClFN5O3S.C24H20FN5O3S/c1-2-36-22(34)11-12-30-25-21(27)13-20(24(28)31-25)23-18-5-3-4-6-19(18)26(35)33(32-23)15-17-9-7-16(14-29)8-10-17;1-35-21(33)10-11-29-24-20(26)12-19(23(27)30-24)22-17-4-2-3-5-18(17)25(34)32(31-22)14-16-8-6-15(13-28)7-9-16;1-34-22(32)12-13-28-21-11-10-20(24(26)29-21)23-18-4-2-3-5-19(18)25(33)31(30-23)15-17-8-6-16(14-27)7-9-17;1-35(33,34)11-10-28-23-20(25)12-19(22(26)29-23)21-17-4-2-3-5-18(17)24(32)31(30-21)14-16-8-6-15(13-27)7-9-16;1-34(32,33)13-12-27-21-11-10-20(23(25)28-21)22-18-4-2-3-5-19(18)24(31)30(29-22)15-17-8-6-16(14-26)7-9-17/h3-10,13H,2,11-12,15H2,1H3,(H,30,31);2-9,12H,10-11,14H2,1H3,(H,29,30);2-11H,12-13,15H2,1H3,(H,28,29);2-9,12H,10-11,14H2,1H3,(H,28,29);2-11H,12-13,15H2,1H3,(H,27,28).

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

4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate has a molecular weight of 2444.80 g/mol, XLogP of 18.78, 36 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;4-[[4-[2-fluoro-6-(2-methylsulfonylethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;methyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 158192320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).