N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide

C26H23FN6O4 — CID 168865854

About N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide

N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 168865854) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide
• PubChem CID: 168865854
• Molecular Formula: C26H23FN6O4
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide
• SMILES: COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4c(F)cccc4OC)c(C=O)nc23)ncc1C#N
• InChI: InChI=1S/C26H23FN6O4/c1-33-13-17(26(35)32-23-10-19(29-7-8-36-2)15(11-28)12-30-23)25-21(33)9-16(20(14-34)31-25)24-18(27)5-4-6-22(24)37-3/h4-6,9-10,12-14H,7-8H2,1-3H3,(H2,29,30,32,35)
• InChIKey: YNDIZVSRTQUFGU-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

The IUPAC name of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 168865854) is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide is COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4c(F)cccc4OC)c(C=O)nc23)ncc1C#N.

What is the InChIKey of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

The InChIKey is YNDIZVSRTQUFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-33-13-17(26(35)32-23-10-19(29-7-8-36-2)15(11-28)12-30-23)25-21(33)9-16(20(14-34)31-25)24-18(27)5-4-6-22(24)37-3/h4-6,9-10,12-14H,7-8H2,1-3H3,(H2,29,30,32,35).

What are the key properties of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide?

N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 502.51 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)-5-formyl-1-methylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 168865854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).