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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C160H148Cl4F6N32O16 — CID 159497094

IUPACtert-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESC=C(C#N)/C=C\C(=C)Cn1nc(-c2cc(Cl)c(NCCOCCOCCOC)nc2F)c2ccccc2c1=O.CC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CCNCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOCCOCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCC(=O)O)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H27ClFN5O3.C28H29ClFN5O4.C28H28FN5O4.C25H22ClFN6O.C25H19ClFN5O3.C25H23FN6O/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;1-19(17-31)8-9-20(2)18-35-28(36)22-7-5-4-6-21(22)25(34-35)23-16-24(29)27(33-26(23)30)32-10-11-38-14-15-39-13-12-37-3;1-36-14-15-38-17-16-37-13-12-31-25-11-10-24(27(29)32-25)26-22-4-2-3-5-23(22)28(35)34(33-26)19-21-8-6-20(18-30)7-9-21;1-2-29-11-12-30-24-21(26)13-20(23(27)31-24)22-18-5-3-4-6-19(18)25(34)33(32-22)15-17-9-7-16(14-28)8-10-17;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;1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34);4-9,16H,1-2,10-15,18H2,3H3,(H,32,33);2-11H,12-17,19H2,1H3,(H,31,32);3-10,13,29H,2,11-12,15H2,1H3,(H,30,31);1-2,4-5,7-10,12H,3,6,11,14H2,(H,29,30)(H,33,34);3-12,28H,2,13-14,16H2,1H3,(H,29,30)/b;9-8-;;;;
InChIKeyLYXNUEVZXGRABG-PIHSWGNGSA-N
MW3030.95 g/mol
LogP26.03
Rot. Bonds60

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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 159497094) has the molecular formula C160H148Cl4F6N32O16 and a molecular weight of 3030.95 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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Nametert-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID159497094
Molecular FormulaC160H148Cl4F6N32O16
Molecular Weight3030.95 g/mol
Exact Mass3027.04
IUPAC Nametert-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESC=C(C#N)/C=C\C(=C)Cn1nc(-c2cc(Cl)c(NCCOCCOCCOC)nc2F)c2ccccc2c1=O.CC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CCNCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOCCOCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCCC(=O)O)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H27ClFN5O3.C28H29ClFN5O4.C28H28FN5O4.C25H22ClFN6O.C25H19ClFN5O3.C25H23FN6O/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;1-19(17-31)8-9-20(2)18-35-28(36)22-7-5-4-6-21(22)25(34-35)23-16-24(29)27(33-26(23)30)32-10-11-38-14-15-39-13-12-37-3;1-36-14-15-38-17-16-37-13-12-31-25-11-10-24(27(29)32-25)26-22-4-2-3-5-23(22)28(35)34(33-26)19-21-8-6-20(18-30)7-9-21;1-2-29-11-12-30-24-21(26)13-20(23(27)31-24)22-18-5-3-4-6-19(18)25(34)33(32-22)15-17-9-7-16(14-28)8-10-17;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;1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34);4-9,16H,1-2,10-15,18H2,3H3,(H,32,33);2-11H,12-17,19H2,1H3,(H,31,32);3-10,13,29H,2,11-12,15H2,1H3,(H,30,31);1-2,4-5,7-10,12H,3,6,11,14H2,(H,29,30)(H,33,34);3-12,28H,2,13-14,16H2,1H3,(H,29,30)/b;9-8-;;;;
InChIKeyLYXNUEVZXGRABG-PIHSWGNGSA-N
XLogP26.03
TPSA644.64 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds60
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003030.95
LogP ≤ 526.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

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
4-[[4-[5-Chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 157601149
4-[[4-[5-Chloro-2-fluoro-6-(2-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(propylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-6-fluoro-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;4-[[4-[2-fluoro-6-(2-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(propylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 157840631
tert-butyl 2-[2-[[3-chloro-5-[3-[(3Z)-5-cyano-2-methylidenehexa-3,5-dienyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]ethoxy]acetate;tert-butyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;tert-butyl 3-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate;2-[2-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]ethoxy]acetic acid;3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid;methyl 4-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate
CID 158074562
4-[[4-[5-Chloro-6-(2-ethoxyethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(2-ethoxyethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 158129671
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
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
4-[[4-[5-Chloro-6-(2-ethoxyethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(2-ethoxyethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-(3-ethoxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 158622369
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
2-[(4-Chlorophenyl)-deuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)-dideuteriomethyl]-4-(2,6-difluoro-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(morpholin-4-ylmethyl)-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxan-4-ylmethylamino)-3-pyridinyl]phthalazin-1-one;[5-[3-[(4-chlorophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]methyl acetate
CID 159407042
4-[[4-[5-Chloro-6-(2,3-dihydroxypropylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(2-hydroxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(2-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-hydroxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(propylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 159690287
4-[[4-[5-Chloro-6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[5-chloro-2-fluoro-6-(pentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 159824065

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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 159497094) 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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is C=C(C#N)/C=C\C(=C)Cn1nc(-c2cc(Cl)c(NCCOCCOCCOC)nc2F)c2ccccc2c1=O.CC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.CCNCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CCNCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOCCOCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is LYXNUEVZXGRABG-PIHSWGNGSA-N. The full InChI is InChI=1S/C29H27ClFN5O3.C28H29ClFN5O4.C28H28FN5O4.C25H22ClFN6O.C25H19ClFN5O3.C25H23FN6O/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;1-19(17-31)8-9-20(2)18-35-28(36)22-7-5-4-6-21(22)25(34-35)23-16-24(29)27(33-26(23)30)32-10-11-38-14-15-39-13-12-37-3;1-36-14-15-38-17-16-37-13-12-31-25-11-10-24(27(29)32-25)26-22-4-2-3-5-23(22)28(35)34(33-26)19-21-8-6-20(18-30)7-9-21;1-2-29-11-12-30-24-21(26)13-20(23(27)31-24)22-18-5-3-4-6-19(18)25(34)33(32-22)15-17-9-7-16(14-28)8-10-17;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;1-2-28-13-14-29-22-12-11-21(24(26)30-22)23-19-5-3-4-6-20(19)25(33)32(31-23)16-18-9-7-17(15-27)8-10-18/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34);4-9,16H,1-2,10-15,18H2,3H3,(H,32,33);2-11H,12-17,19H2,1H3,(H,31,32);3-10,13,29H,2,11-12,15H2,1H3,(H,30,31);1-2,4-5,7-10,12H,3,6,11,14H2,(H,29,30)(H,33,34);3-12,28H,2,13-14,16H2,1H3,(H,29,30)/b;9-8-;;;;.
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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 3030.95 g/mol, XLogP of 26.03, 60 rotatable bonds, 9 hydrogen bond donors, and 47 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-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;(3Z)-5-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]-2-methylidenehexa-3,5-dienenitrile;4-[[4-[6-[2-(ethylamino)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 159497094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).