1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C90H66BrF5N16O6 — CID 158930986

About 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 158930986) has the molecular formula C90H66BrF5N16O6 and a molecular weight of 1642.52 g/mol. Its IUPAC name is 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 158930986
• Molecular Formula: C90H66BrF5N16O6
• Molecular Weight: 1642.52 g/mol
• Exact Mass: 1640.45
• IUPAC Name: 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CC(=O)n1cc(C#N)c2ccc(Br)nc21.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(-c6ccccc6F)nc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(-c6ccccc6F)nc54)c3CO)ncc2c1.N#Cc1c[nH]c2nc(-c3ccccc3F)ccc12
• InChI: InChI=1S/C33H27F2N5O3.C33H25F2N5O2.C14H8FN3.C10H6BrN3O/c1-33(2,3)19-13-18-15-37-40(32(43)29(18)25(35)14-19)28-10-6-9-27(23(28)17-41)39-16-22(30(36)42)20-11-12-26(38-31(20)39)21-7-4-5-8-24(21)34;1-33(2,3)21-13-19-16-37-40(32(42)30(19)26(35)14-21)29-10-6-9-28(24(29)18-41)39-17-20(15-36)22-11-12-27(38-31(22)39)23-7-4-5-8-25(23)34;15-12-4-2-1-3-11(12)13-6-5-10-9(7-16)8-17-14(10)18-13;1-6(15)14-5-7(4-12)8-2-3-9(11)13-10(8)14/h4-16,41H,17H2,1-3H3,(H2,36,42);4-14,16-17,41H,18H2,1-3H3;1-6,8H,(H,17,18);2-3,5H,1H3
• InChIKey: JJAYPLAKVUZWLG-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 323.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.52
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 158930986) is 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CC(=O)n1cc(C#N)c2ccc(Br)nc21.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c5ccc(-c6ccccc6F)nc54)c3CO)ncc2c1.CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c5ccc(-c6ccccc6F)nc54)c3CO)ncc2c1.N#Cc1c[nH]c2nc(-c3ccccc3F)ccc12.

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

The InChIKey is JJAYPLAKVUZWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O3.C33H25F2N5O2.C14H8FN3.C10H6BrN3O/c1-33(2,3)19-13-18-15-37-40(32(43)29(18)25(35)14-19)28-10-6-9-27(23(28)17-41)39-16-22(30(36)42)20-11-12-26(38-31(20)39)21-7-4-5-8-24(21)34;1-33(2,3)21-13-19-16-37-40(32(42)30(19)26(35)14-21)29-10-6-9-28(24(29)18-41)39-17-20(15-36)22-11-12-27(38-31(22)39)23-7-4-5-8-25(23)34;15-12-4-2-1-3-11(12)13-6-5-10-9(7-16)8-17-14(10)18-13;1-6(15)14-5-7(4-12)8-2-3-9(11)13-10(8)14/h4-16,41H,17H2,1-3H3,(H2,36,42);4-14,16-17,41H,18H2,1-3H3;1-6,8H,(H,17,18);2-3,5H,1H3.

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

1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 1642.52 g/mol, XLogP of 17.46, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-6-bromopyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(2-fluorophenyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 158930986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).