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

C160H138Cl4F6N30O20 — CID 158074562

IUPACtert-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
SMILESC=C(C#N)/C=C\C(=C)Cn1nc(-c2cc(Cl)c(NCCOCC(=O)OC(C)(C)C)nc2F)c2ccccc2c1=O.CC(C)(C)OC(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CC(C)(C)OC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COC(=O)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCC(=O)O)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCOCC(=O)O)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H29ClFN5O4.C28H25ClFN5O3.C28H26FN5O3.C26H22FN5O3.C25H19ClFN5O4.C24H17ClFN5O3/c1-18(15-32)10-11-19(2)16-36-28(38)21-9-7-6-8-20(21)25(35-36)22-14-23(30)27(34-26(22)31)33-12-13-39-17-24(37)40-29(3,4)5;1-28(2,3)38-23(36)12-13-32-26-22(29)14-21(25(30)33-26)24-19-6-4-5-7-20(19)27(37)35(34-24)16-18-10-8-17(15-31)9-11-18;1-28(2,3)37-24(35)14-15-31-23-13-12-22(26(29)32-23)25-20-6-4-5-7-21(20)27(36)34(33-25)17-19-10-8-18(16-30)9-11-19;1-35-23(33)7-4-14-29-22-13-12-21(25(27)30-22)24-19-5-2-3-6-20(19)26(34)32(31-24)16-18-10-8-17(15-28)9-11-18;26-20-11-19(23(27)30-24(20)29-9-10-36-14-21(33)34)22-17-3-1-2-4-18(17)25(35)32(31-22)13-16-7-5-15(12-28)6-8-16;25-19-11-18(22(26)29-23(19)28-10-9-20(32)33)21-16-3-1-2-4-17(16)24(34)31(30-21)13-15-7-5-14(12-27)6-8-15/h6-11,14H,1-2,12-13,16-17H2,3-5H3,(H,33,34);4-11,14H,12-13,16H2,1-3H3,(H,32,33);4-13H,14-15,17H2,1-3H3,(H,31,32);2-3,5-6,8-13H,4,7,14,16H2,1H3,(H,29,30);1-8,11H,9-10,13-14H2,(H,29,30)(H,33,34);1-8,11H,9-10,13H2,(H,28,29)(H,32,33)/b11-10-;;;;;
InChIKeyFMFCJBOJJRHDDD-GWBPJHPESA-N
MW3056.85 g/mol
LogP26.81
Rot. Bonds49

About 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

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 (PubChem CID 158074562) has the molecular formula C160H138Cl4F6N30O20 and a molecular weight of 3056.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158074562
Molecular FormulaC160H138Cl4F6N30O20
Molecular Weight3056.85 g/mol
Exact Mass3052.94
IUPAC Nametert-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
SMILESC=C(C#N)/C=C\C(=C)Cn1nc(-c2cc(Cl)c(NCCOCC(=O)OC(C)(C)C)nc2F)c2ccccc2c1=O.CC(C)(C)OC(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CC(C)(C)OC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COC(=O)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCC(=O)O)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCOCC(=O)O)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C29H29ClFN5O4.C28H25ClFN5O3.C28H26FN5O3.C26H22FN5O3.C25H19ClFN5O4.C24H17ClFN5O3/c1-18(15-32)10-11-19(2)16-36-28(38)21-9-7-6-8-20(21)25(35-36)22-14-23(30)27(34-26(22)31)33-12-13-39-17-24(37)40-29(3,4)5;1-28(2,3)38-23(36)12-13-32-26-22(29)14-21(25(30)33-26)24-19-6-4-5-7-20(19)27(37)35(34-24)16-18-10-8-17(15-31)9-11-18;1-28(2,3)37-24(35)14-15-31-23-13-12-22(26(29)32-23)25-20-6-4-5-7-21(20)27(36)34(33-25)17-19-10-8-18(16-30)9-11-19;1-35-23(33)7-4-14-29-22-13-12-21(25(27)30-22)24-19-5-2-3-6-20(19)26(34)32(31-24)16-18-10-8-17(15-28)9-11-18;26-20-11-19(23(27)30-24(20)29-9-10-36-14-21(33)34)22-17-3-1-2-4-18(17)25(35)32(31-22)13-16-7-5-15(12-28)6-8-16;25-19-11-18(22(26)29-23(19)28-10-9-20(32)33)21-16-3-1-2-4-17(16)24(34)31(30-21)13-15-7-5-14(12-27)6-8-15/h6-11,14H,1-2,12-13,16-17H2,3-5H3,(H,33,34);4-11,14H,12-13,16H2,1-3H3,(H,32,33);4-13H,14-15,17H2,1-3H3,(H,31,32);2-3,5-6,8-13H,4,7,14,16H2,1H3,(H,29,30);1-8,11H,9-10,13-14H2,(H,29,30)(H,33,34);1-8,11H,9-10,13H2,(H,28,29)(H,32,33)/b11-10-;;;;;
InChIKeyFMFCJBOJJRHDDD-GWBPJHPESA-N
XLogP26.81
TPSA699.86 Ų
H-Bond Donors8
H-Bond Acceptors48
Rotatable Bonds49
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003056.85
LogP ≤ 526.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 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 with MolForge

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Launch Full Analysis

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
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
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
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
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
CID 160063308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C#N)/C=C\C(=C)Cn1nc(-c2cc(Cl)c(NCCOCC(=O)OC(C)(C)C)nc2F)c2ccccc2c1=O.CC(C)(C)OC(=O)CCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.CC(C)(C)OC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COC(=O)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCC(=O)O)nc3F)c3ccccc3c2=O)cc1.N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCCOCC(=O)O)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FMFCJBOJJRHDDD-GWBPJHPESA-N. The full InChI is InChI=1S/C29H29ClFN5O4.C28H25ClFN5O3.C28H26FN5O3.C26H22FN5O3.C25H19ClFN5O4.C24H17ClFN5O3/c1-18(15-32)10-11-19(2)16-36-28(38)21-9-7-6-8-20(21)25(35-36)22-14-23(30)27(34-26(22)31)33-12-13-39-17-24(37)40-29(3,4)5;1-28(2,3)38-23(36)12-13-32-26-22(29)14-21(25(30)33-26)24-19-6-4-5-7-20(19)27(37)35(34-24)16-18-10-8-17(15-31)9-11-18;1-28(2,3)37-24(35)14-15-31-23-13-12-22(26(29)32-23)25-20-6-4-5-7-21(20)27(36)34(33-25)17-19-10-8-18(16-30)9-11-19;1-35-23(33)7-4-14-29-22-13-12-21(25(27)30-22)24-19-5-2-3-6-20(19)26(34)32(31-24)16-18-10-8-17(15-28)9-11-18;26-20-11-19(23(27)30-24(20)29-9-10-36-14-21(33)34)22-17-3-1-2-4-18(17)25(35)32(31-22)13-16-7-5-15(12-28)6-8-16;25-19-11-18(22(26)29-23(19)28-10-9-20(32)33)21-16-3-1-2-4-17(16)24(34)31(30-21)13-15-7-5-14(12-27)6-8-15/h6-11,14H,1-2,12-13,16-17H2,3-5H3,(H,33,34);4-11,14H,12-13,16H2,1-3H3,(H,32,33);4-13H,14-15,17H2,1-3H3,(H,31,32);2-3,5-6,8-13H,4,7,14,16H2,1H3,(H,29,30);1-8,11H,9-10,13-14H2,(H,29,30)(H,33,34);1-8,11H,9-10,13H2,(H,28,29)(H,32,33)/b11-10-;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3056.85 g/mol, XLogP of 26.81, 49 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158074562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).