4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C148H122Cl2F6N28O13 — CID 158263165

About 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 158263165) has the molecular formula C148H122Cl2F6N28O13 and a molecular weight of 2685.68 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• PubChem CID: 158263165
• Molecular Formula: C148H122Cl2F6N28O13
• Molecular Weight: 2685.68 g/mol
• Exact Mass: 2682.90
• IUPAC Name: 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
• SMILES: CC(=O)OCc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCNc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.COCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.N#Cc1ccc(Cn2nc(-c3ccc(CN4CCOCC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCC4CCOCC4)nc3F)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C27H24FN5O2.C26H22FN5O2.C24H19ClFN5O2.C24H20FN5O2.C24H17FN4O3.C23H20ClFN4O2/c28-26-23(9-10-24(31-26)30-16-19-11-13-35-14-12-19)25-21-3-1-2-4-22(21)27(34)33(32-25)17-20-7-5-18(15-29)6-8-20;27-25-23(10-9-20(29-25)17-31-11-13-34-14-12-31)24-21-3-1-2-4-22(21)26(33)32(30-24)16-19-7-5-18(15-28)6-8-19;1-33-11-10-28-23-20(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;1-32-13-12-27-21-11-10-20(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;1-15(30)32-14-18-10-11-21(23(25)27-18)22-19-4-2-3-5-20(19)24(31)29(28-22)13-17-8-6-16(12-26)7-9-17;1-31-13-12-26-20-11-10-19(22(25)27-20)21-17-4-2-3-5-18(17)23(30)29(28-21)14-15-6-8-16(24)9-7-15/h1-10,19H,11-14,16-17H2,(H,30,31);1-10H,11-14,16-17H2;2-9,12H,10-11,14H2,1H3,(H,28,29);2-11H,12-13,15H2,1H3,(H,27,28);2-11H,13-14H2,1H3;2-11H,12-14H2,1H3,(H,26,27)
• InChIKey: GICUYGVOVYDZCB-UHFFFAOYSA-N
• XLogP: 23.45
• TPSA: 529.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 37
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2685.68
LogP ≤ 5	23.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

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-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 158263165) is 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CC(=O)OCc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCNc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.COCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.N#Cc1ccc(Cn2nc(-c3ccc(CN4CCOCC4)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3ccc(NCC4CCOCC4)nc3F)c3ccccc3c2=O)cc1.

What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

The InChIKey is GICUYGVOVYDZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2.C26H22FN5O2.C24H19ClFN5O2.C24H20FN5O2.C24H17FN4O3.C23H20ClFN4O2/c28-26-23(9-10-24(31-26)30-16-19-11-13-35-14-12-19)25-21-3-1-2-4-22(21)27(34)33(32-25)17-20-7-5-18(15-29)6-8-20;27-25-23(10-9-20(29-25)17-31-11-13-34-14-12-31)24-21-3-1-2-4-22(21)26(33)32(30-24)16-19-7-5-18(15-28)6-8-19;1-33-11-10-28-23-20(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;1-32-13-12-27-21-11-10-20(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;1-15(30)32-14-18-10-11-21(23(25)27-18)22-19-4-2-3-5-20(19)24(31)29(28-22)13-17-8-6-16(12-26)7-9-17;1-31-13-12-26-20-11-10-19(22(25)27-20)21-17-4-2-3-5-18(17)23(30)29(28-21)14-15-6-8-16(24)9-7-15/h1-10,19H,11-14,16-17H2,(H,30,31);1-10H,11-14,16-17H2;2-9,12H,10-11,14H2,1H3,(H,28,29);2-11H,12-13,15H2,1H3,(H,27,28);2-11H,13-14H2,1H3;2-11H,12-14H2,1H3,(H,26,27).

What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?

4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 2685.68 g/mol, XLogP of 23.45, 37 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate;4-[[4-[2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 158263165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).