1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C90H84F2N22O6 — CID 158121995

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 158121995) has the molecular formula C90H84F2N22O6 and a molecular weight of 1607.81 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 158121995
• Molecular Formula: C90H84F2N22O6
• Molecular Weight: 1607.81 g/mol
• Exact Mass: 1606.69
• IUPAC Name: 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: C=Cc1ccc2c(C#N)c[nH]c2n1.CN(C)Cc1ccc2c(C#N)c[nH]c2n1.CN(C)Cc1ccc2c(C#N)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1.CN(C)Cc1ccc2c(C(N)=O)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1.N#Cc1c[nH]c2nc(C=O)ccc12
• InChI: InChI=1S/C30H31FN6O3.C30H29FN6O2.C11H12N4.C10H7N3.C9H5N3O/c1-30(2,3)18-11-17-13-33-37(29(40)26(17)23(31)12-18)25-8-6-7-24(22(25)16-38)36-15-21(27(32)39)20-10-9-19(14-35(4)5)34-28(20)36;1-30(2,3)20-11-18-14-33-37(29(39)27(18)24(31)12-20)26-8-6-7-25(23(26)17-38)36-15-19(13-32)22-10-9-21(16-35(4)5)34-28(22)36;1-15(2)7-9-3-4-10-8(5-12)6-13-11(10)14-9;1-2-8-3-4-9-7(5-11)6-12-10(9)13-8;10-3-6-4-11-9-8(6)2-1-7(5-13)12-9/h6-13,15,38H,14,16H2,1-5H3,(H2,32,39);6-12,14-15,38H,16-17H2,1-5H3;3-4,6H,7H2,1-2H3,(H,13,14);2-4,6H,1H2,(H,12,13);1-2,4-5H,(H,11,12)
• InChIKey: FRSHCIHGDHKJOY-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 396.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.81
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 158121995) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is C=Cc1ccc2c(C#N)c[nH]c2n1.CN(C)Cc1ccc2c(C#N)c[nH]c2n1.CN(C)Cc1ccc2c(C#N)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1.CN(C)Cc1ccc2c(C(N)=O)cn(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c2n1.N#Cc1c[nH]c2nc(C=O)ccc12.

What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is FRSHCIHGDHKJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3.C30H29FN6O2.C11H12N4.C10H7N3.C9H5N3O/c1-30(2,3)18-11-17-13-33-37(29(40)26(17)23(31)12-18)25-8-6-7-24(22(25)16-38)36-15-21(27(32)39)20-10-9-19(14-35(4)5)34-28(20)36;1-30(2,3)20-11-18-14-33-37(29(39)27(18)24(31)12-20)26-8-6-7-25(23(26)17-38)36-15-19(13-32)22-10-9-21(16-35(4)5)34-28(22)36;1-15(2)7-9-3-4-10-8(5-12)6-13-11(10)14-9;1-2-8-3-4-9-7(5-11)6-12-10(9)13-8;10-3-6-4-11-9-8(6)2-1-7(5-13)12-9/h6-13,15,38H,14,16H2,1-5H3,(H2,32,39);6-12,14-15,38H,16-17H2,1-5H3;3-4,6H,7H2,1-2H3,(H,13,14);2-4,6H,1H2,(H,12,13);1-2,4-5H,(H,11,12).

What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 1607.81 g/mol, XLogP of 13.22, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide;6-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-ethenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;6-formyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 158121995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).