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

C93H78BrF2N19O9 — CID 160893478

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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 160893478) has the molecular formula C93H78BrF2N19O9 and a molecular weight of 1723.67 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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 160893478
• Molecular Formula: C93H78BrF2N19O9
• Molecular Weight: 1723.67 g/mol
• Exact Mass: 1721.54
• 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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CC(=O)n1cc(C#N)c2ccc(Br)nc21.CCOc1ccc(-c2ccc3c(C#N)c[nH]c3n2)cn1.CCOc1ccc(-c2ccc3c(C#N)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)cn1.CCOc1ccc(-c2ccc3c(C(N)=O)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)cn1
• InChI: InChI=1S/C34H31FN6O4.C34H29FN6O3.C15H12N4O.C10H6BrN3O/c1-5-45-29-12-9-19(15-37-29)26-11-10-22-23(31(36)43)17-40(32(22)39-26)27-7-6-8-28(24(27)18-42)41-33(44)30-20(16-38-41)13-21(14-25(30)35)34(2,3)4;1-5-44-30-12-9-20(16-37-30)27-11-10-24-22(15-36)18-40(32(24)39-27)28-7-6-8-29(25(28)19-42)41-33(43)31-21(17-38-41)13-23(14-26(31)35)34(2,3)4;1-2-20-14-6-3-10(8-17-14)13-5-4-12-11(7-16)9-18-15(12)19-13;1-6(15)14-5-7(4-12)8-2-3-9(11)13-10(8)14/h6-17,42H,5,18H2,1-4H3,(H2,36,43);6-14,16-18,42H,5,19H2,1-4H3;3-6,8-9H,2H2,1H3,(H,18,19);2-3,5H,1H3
• InChIKey: SOONPHSKLKRBCI-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 390.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.67
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 160893478) 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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CC(=O)n1cc(C#N)c2ccc(Br)nc21.CCOc1ccc(-c2ccc3c(C#N)c[nH]c3n2)cn1.CCOc1ccc(-c2ccc3c(C#N)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)cn1.CCOc1ccc(-c2ccc3c(C(N)=O)cn(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)c3n2)cn1.

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

The InChIKey is SOONPHSKLKRBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4.C34H29FN6O3.C15H12N4O.C10H6BrN3O/c1-5-45-29-12-9-19(15-37-29)26-11-10-22-23(31(36)43)17-40(32(22)39-26)27-7-6-8-28(24(27)18-42)41-33(44)30-20(16-38-41)13-21(14-25(30)35)34(2,3)4;1-5-44-30-12-9-20(16-37-30)27-11-10-24-22(15-36)18-40(32(24)39-27)28-7-6-8-29(25(28)19-42)41-33(43)31-21(17-38-41)13-23(14-26(31)35)34(2,3)4;1-2-20-14-6-3-10(8-17-14)13-5-4-12-11(7-16)9-18-15(12)19-13;1-6(15)14-5-7(4-12)8-2-3-9(11)13-10(8)14/h6-17,42H,5,18H2,1-4H3,(H2,36,43);6-14,16-18,42H,5,19H2,1-4H3;3-6,8-9H,2H2,1H3,(H,18,19);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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 1723.67 g/mol, XLogP of 16.42, 16 rotatable bonds, 4 hydrogen bond donors, and 26 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-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carbonitrile;1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-6-(6-ethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide;6-(6-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 160893478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).