6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide

C23H23BrN6O4 — CID 168865852

About 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide

6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 168865852) has the molecular formula C23H23BrN6O4 and a molecular weight of 527.38 g/mol. Its IUPAC name is 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide
• PubChem CID: 168865852
• Molecular Formula: C23H23BrN6O4
• Molecular Weight: 527.38 g/mol
• Exact Mass: 526.10
• IUPAC Name: 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide
• SMILES: COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(Br)c(C4OC=CO4)nc23)ncc1C#N
• InChI: InChI=1S/C23H23BrN6O4/c1-13(2)30-12-15(20-18(30)8-16(24)21(29-20)23-33-6-7-34-23)22(31)28-19-9-17(26-4-5-32-3)14(10-25)11-27-19/h6-9,11-13,23H,4-5H2,1-3H3,(H2,26,27,28,31)
• InChIKey: JPLMBDZRBBRVTF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 123.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.38
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 168865852) is 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide is COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(Br)c(C4OC=CO4)nc23)ncc1C#N.

What is the InChIKey of 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

The InChIKey is JPLMBDZRBBRVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6O4/c1-13(2)30-12-15(20-18(30)8-16(24)21(29-20)23-33-6-7-34-23)22(31)28-19-9-17(26-4-5-32-3)14(10-25)11-27-19/h6-9,11-13,23H,4-5H2,1-3H3,(H2,26,27,28,31).

What are the key properties of 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 527.38 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-(1,3-dioxol-2-yl)-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 168865852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).