4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C125H104ClF5N24O12 — CID 160592545

IUPAC4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCC(=O)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCC(=O)CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C26H22FN5O2.C25H21ClFN5O2.C25H20FN5O3.C25H22FN5O2.C24H19FN4O3/c1-17(33)5-4-14-29-23-13-12-22(25(27)30-23)24-20-6-2-3-7-21(20)26(34)32(31-24)16-19-10-8-18(15-28)9-11-19;1-34-12-4-11-29-24-21(26)13-20(23(27)30-24)22-18-5-2-3-6-19(18)25(33)32(31-22)15-17-9-7-16(14-28)8-10-17;1-34-15-18(32)13-28-22-11-10-21(24(26)29-22)23-19-4-2-3-5-20(19)25(33)31(30-23)14-17-8-6-16(12-27)7-9-17;1-33-14-4-13-28-22-12-11-21(24(26)29-22)23-19-5-2-3-6-20(19)25(32)31(30-23)16-18-9-7-17(15-27)8-10-18;1-31-12-13-32-21-11-10-20(23(25)27-21)22-18-4-2-3-5-19(18)24(30)29(28-22)15-17-8-6-16(14-26)7-9-17/h2-3,6-13H,4-5,14,16H2,1H3,(H,29,30);2-3,5-10,13H,4,11-12,15H2,1H3,(H,29,30);2-11H,13-15H2,1H3,(H,28,29);2-3,5-12H,4,13-14,16H2,1H3,(H,28,29);2-11H,12-13,15H2,1H3
InChIKeyRDFIKUPZYHLSMS-UHFFFAOYSA-N
MW2264.81 g/mol
LogP19.57
Rot. Bonds39

About 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 160592545) has the molecular formula C125H104ClF5N24O12 and a molecular weight of 2264.81 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID160592545
Molecular FormulaC125H104ClF5N24O12
Molecular Weight2264.81 g/mol
Exact Mass2262.79
IUPAC Name4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCC(=O)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCC(=O)CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C26H22FN5O2.C25H21ClFN5O2.C25H20FN5O3.C25H22FN5O2.C24H19FN4O3/c1-17(33)5-4-14-29-23-13-12-22(25(27)30-23)24-20-6-2-3-7-21(20)26(34)32(31-24)16-19-10-8-18(15-28)9-11-19;1-34-12-4-11-29-24-21(26)13-20(23(27)30-24)22-18-5-2-3-6-19(18)25(33)32(31-22)15-17-9-7-16(14-28)8-10-17;1-34-15-18(32)13-28-22-11-10-21(24(26)29-22)23-19-4-2-3-5-20(19)25(33)31(30-23)14-17-8-6-16(12-27)7-9-17;1-33-14-4-13-28-22-12-11-21(24(26)29-22)23-19-5-2-3-6-20(19)25(32)31(30-23)16-18-9-7-17(15-27)8-10-18;1-31-12-13-32-21-11-10-20(23(25)27-21)22-18-4-2-3-5-19(18)24(30)29(28-22)15-17-8-6-16(14-26)7-9-17/h2-3,6-13H,4-5,14,16H2,1H3,(H,29,30);2-3,5-10,13H,4,11-12,15H2,1H3,(H,29,30);2-11H,13-15H2,1H3,(H,28,29);2-3,5-12H,4,13-14,16H2,1H3,(H,28,29);2-11H,12-13,15H2,1H3
InChIKeyRDFIKUPZYHLSMS-UHFFFAOYSA-N
XLogP19.57
TPSA486.26 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds39
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.81
LogP ≤ 519.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(6-Amino-5-chloro-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;ethyl 2-[[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]acetate;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 161965857
4-[[4-[5-Chloro-2-fluoro-6-(propylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;2-[(4-chlorophenyl)methyl]-6,7-difluoro-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-6-fluoro-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6,7-dimethylphthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methylphthalazin-1-one
CID 162180733

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 160592545) is 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CC(=O)CCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCC(=O)CNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.COCCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.COCCOc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is RDFIKUPZYHLSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2.C25H21ClFN5O2.C25H20FN5O3.C25H22FN5O2.C24H19FN4O3/c1-17(33)5-4-14-29-23-13-12-22(25(27)30-23)24-20-6-2-3-7-21(20)26(34)32(31-24)16-19-10-8-18(15-28)9-11-19;1-34-12-4-11-29-24-21(26)13-20(23(27)30-24)22-18-5-2-3-6-19(18)25(33)32(31-22)15-17-9-7-16(14-28)8-10-17;1-34-15-18(32)13-28-22-11-10-21(24(26)29-22)23-19-4-2-3-5-20(19)25(33)31(30-23)14-17-8-6-16(12-27)7-9-17;1-33-14-4-13-28-22-12-11-21(24(26)29-22)23-19-5-2-3-6-20(19)25(32)31(30-23)16-18-9-7-17(15-27)8-10-18;1-31-12-13-32-21-11-10-20(23(25)27-21)22-18-4-2-3-5-19(18)24(30)29(28-22)15-17-8-6-16(14-26)7-9-17/h2-3,6-13H,4-5,14,16H2,1H3,(H,29,30);2-3,5-10,13H,4,11-12,15H2,1H3,(H,29,30);2-11H,13-15H2,1H3,(H,28,29);2-3,5-12H,4,13-14,16H2,1H3,(H,28,29);2-11H,12-13,15H2,1H3.
What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 2264.81 g/mol, XLogP of 19.57, 39 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-[(3-methoxy-2-oxopropyl)amino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile;4-[[4-[2-fluoro-6-(4-oxopentylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 160592545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).