4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one

C111H84Cl5F5N18O7 — CID 158238276

About 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one

4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one (PubChem CID 158238276) has the molecular formula C111H84Cl5F5N18O7 and a molecular weight of 2054.27 g/mol. Its IUPAC name is 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one
• PubChem CID: 158238276
• Molecular Formula: C111H84Cl5F5N18O7
• Molecular Weight: 2054.27 g/mol
• Exact Mass: 2050.51
• IUPAC Name: 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one
• SMILES: COc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.O=c1c2ccccc2c(-c2ccc(N3CCC3)nc2F)nn1Cc1ccc(Cl)cc1.O=c1c2ccccc2c(-c2ccc(NC3CC3)nc2F)nn1Cc1ccc(Cl)cc1.O=c1c2ccccc2c(-c2ccc(NC3COC3)nc2F)nn1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H18ClFN4O2.2C23H18ClFN4O.C21H15ClFN3O2.C21H15ClFN3O/c24-15-7-5-14(6-8-15)11-29-23(30)18-4-2-1-3-17(18)21(28-29)19-9-10-20(27-22(19)25)26-16-12-31-13-16;24-16-8-6-15(7-9-16)14-29-23(30)18-5-2-1-4-17(18)21(27-29)19-10-11-20(26-22(19)25)28-12-3-13-28;24-15-7-5-14(6-8-15)13-29-23(30)18-4-2-1-3-17(18)21(28-29)19-11-12-20(27-22(19)25)26-16-9-10-16;1-28-18-11-10-17(20(23)24-18)19-15-4-2-3-5-16(15)21(27)26(25-19)12-13-6-8-14(22)9-7-13;1-13-6-11-18(20(23)24-13)19-16-4-2-3-5-17(16)21(27)26(25-19)12-14-7-9-15(22)10-8-14/h1-10,16H,11-13H2,(H,26,27);1-2,4-11H,3,12-14H2;1-8,11-12,16H,9-10,13H2,(H,26,27);2-11H,12H2,1H3;2-11H,12H2,1H3
• InChIKey: GFFVCJXSPGAIIY-UHFFFAOYSA-N
• XLogP: 22.41
• TPSA: 284.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.27
LogP ≤ 5	22.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one?

The IUPAC name of 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one (CID 158238276) is 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one.

What is the SMILES notation for 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one?

The canonical SMILES for 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one is COc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.Cc1ccc(-c2nn(Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(F)n1.O=c1c2ccccc2c(-c2ccc(N3CCC3)nc2F)nn1Cc1ccc(Cl)cc1.O=c1c2ccccc2c(-c2ccc(NC3CC3)nc2F)nn1Cc1ccc(Cl)cc1.O=c1c2ccccc2c(-c2ccc(NC3COC3)nc2F)nn1Cc1ccc(Cl)cc1.

What is the InChIKey of 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one?

The InChIKey is GFFVCJXSPGAIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2.2C23H18ClFN4O.C21H15ClFN3O2.C21H15ClFN3O/c24-15-7-5-14(6-8-15)11-29-23(30)18-4-2-1-3-17(18)21(28-29)19-9-10-20(27-22(19)25)26-16-12-31-13-16;24-16-8-6-15(7-9-16)14-29-23(30)18-5-2-1-4-17(18)21(27-29)19-10-11-20(26-22(19)25)28-12-3-13-28;24-15-7-5-14(6-8-15)13-29-23(30)18-4-2-1-3-17(18)21(28-29)19-11-12-20(27-22(19)25)26-16-9-10-16;1-28-18-11-10-17(20(23)24-18)19-15-4-2-3-5-16(15)21(27)26(25-19)12-13-6-8-14(22)9-7-13;1-13-6-11-18(20(23)24-13)19-16-4-2-3-5-17(16)21(27)26(25-19)12-14-7-9-15(22)10-8-14/h1-10,16H,11-13H2,(H,26,27);1-2,4-11H,3,12-14H2;1-8,11-12,16H,9-10,13H2,(H,26,27);2-11H,12H2,1H3;2-11H,12H2,1H3.

What are the key properties of 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one?

4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one has a molecular weight of 2054.27 g/mol, XLogP of 22.41, 21 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(azetidin-1-yl)-2-fluoro-3-pyridinyl]-2-[(4-chlorophenyl)methyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[6-(cyclopropylamino)-2-fluoro-3-pyridinyl]phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methoxy-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)phthalazin-1-one;2-[(4-chlorophenyl)methyl]-4-[2-fluoro-6-(oxetan-3-ylamino)-3-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 158238276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).