2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile

C125H120BrF8N19O13 — CID 158517893

About 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile

2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile (PubChem CID 158517893) has the molecular formula C125H120BrF8N19O13 and a molecular weight of 2328.34 g/mol. Its IUPAC name is 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile
• PubChem CID: 158517893
• Molecular Formula: C125H120BrF8N19O13
• Molecular Weight: 2328.34 g/mol
• Exact Mass: 2325.84
• IUPAC Name: 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1cc(F)c2c(c1)CCN(c1cccc(Br)c1C=O)C2=O.CC(C)(C#N)c1cc(F)c2c(c1)CCNC2=O.Cn1nc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2C=O)cc(Nc2ccc(OC(C)(C)CN3CCC3)cn2)c1=O.Cn1nc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(OC(C)(C)CN3CCC3)cn2)c1=O.O=C1CCc2cc(F)cc(F)c21.O=C1NCCc2cc(F)cc(F)c21
• InChI: InChI=1S/C37H40FN7O4.C37H38FN7O4.C20H16BrFN2O2.C13H13FN2O.C9H7F2NO.C9H6F2O/c2*1-36(2,21-39)24-16-23-12-15-45(35(48)33(23)28(38)17-24)31-9-6-8-26(27(31)20-46)29-18-30(34(47)43(5)42-29)41-32-11-10-25(19-40-32)49-37(3,4)22-44-13-7-14-44;1-20(2,11-23)13-8-12-6-7-24(19(26)18(12)16(22)9-13)17-5-3-4-15(21)14(17)10-25;1-13(2,7-15)9-5-8-3-4-16-12(17)11(8)10(14)6-9;10-6-3-5-1-2-12-9(13)8(5)7(11)4-6;10-6-3-5-1-2-8(12)9(5)7(11)4-6/h6,8-11,16-19,46H,7,12-15,20,22H2,1-5H3,(H,40,41);6,8-11,16-20H,7,12-15,22H2,1-5H3,(H,40,41);3-5,8-10H,6-7H2,1-2H3;5-6H,3-4H2,1-2H3,(H,16,17);3-4H,1-2H2,(H,12,13);3-4H,1-2H2
• InChIKey: HLVVBPDHYFCPMN-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 430.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2328.34
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile?

The IUPAC name of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile (CID 158517893) is 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile.

What is the SMILES notation for 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile?

The canonical SMILES for 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile is CC(C)(C#N)c1cc(F)c2c(c1)CCN(c1cccc(Br)c1C=O)C2=O.CC(C)(C#N)c1cc(F)c2c(c1)CCNC2=O.Cn1nc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2C=O)cc(Nc2ccc(OC(C)(C)CN3CCC3)cn2)c1=O.Cn1nc(-c2cccc(N3CCc4cc(C(C)(C)C#N)cc(F)c4C3=O)c2CO)cc(Nc2ccc(OC(C)(C)CN3CCC3)cn2)c1=O.O=C1CCc2cc(F)cc(F)c21.O=C1NCCc2cc(F)cc(F)c21.

What is the InChIKey of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile?

The InChIKey is HLVVBPDHYFCPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O4.C37H38FN7O4.C20H16BrFN2O2.C13H13FN2O.C9H7F2NO.C9H6F2O/c2*1-36(2,21-39)24-16-23-12-15-45(35(48)33(23)28(38)17-24)31-9-6-8-26(27(31)20-46)29-18-30(34(47)43(5)42-29)41-32-11-10-25(19-40-32)49-37(3,4)22-44-13-7-14-44;1-20(2,11-23)13-8-12-6-7-24(19(26)18(12)16(22)9-13)17-5-3-4-15(21)14(17)10-25;1-13(2,7-15)9-5-8-3-4-16-12(17)11(8)10(14)6-9;10-6-3-5-1-2-12-9(13)8(5)7(11)4-6;10-6-3-5-1-2-8(12)9(5)7(11)4-6/h6,8-11,16-19,46H,7,12-15,20,22H2,1-5H3,(H,40,41);6,8-11,16-20H,7,12-15,22H2,1-5H3,(H,40,41);3-5,8-10H,6-7H2,1-2H3;5-6H,3-4H2,1-2H3,(H,16,17);3-4H,1-2H2,(H,12,13);3-4H,1-2H2.

What are the key properties of 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile?

2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile has a molecular weight of 2328.34 g/mol, XLogP of 20.15, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-formylphenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-[3-[5-[[5-[1-(azetidin-1-yl)-2-methylpropan-2-yl]oxy-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;2-[2-(3-bromo-2-formylphenyl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile;5,7-difluoro-2,3-dihydroinden-1-one;6,8-difluoro-3,4-dihydro-2H-isoquinolin-1-one;2-(8-fluoro-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-2-methylpropanenitrile is sourced from PubChem (CID 158517893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).