2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide

C19H20FIN4O2 — CID 177289268

About 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 177289268) has the molecular formula C19H20FIN4O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 177289268
• Molecular Formula: C19H20FIN4O2
• Molecular Weight: 482.30 g/mol
• Exact Mass: 482.06
• IUPAC Name: 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: C[C@H](CO)CNC(=O)c1c(Nc2ccc(I)cc2F)n(C)c2ncccc12
• InChI: InChI=1S/C19H20FIN4O2/c1-11(10-26)9-23-19(27)16-13-4-3-7-22-17(13)25(2)18(16)24-15-6-5-12(21)8-14(15)20/h3-8,11,24,26H,9-10H2,1-2H3,(H,23,27)/t11-/m0/s1
• InChIKey: NHVLPUGGWOHSDD-NSHDSACASA-N
• XLogP: 3.42
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.30
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 177289268) is 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is C[C@H](CO)CNC(=O)c1c(Nc2ccc(I)cc2F)n(C)c2ncccc12.

What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is NHVLPUGGWOHSDD-NSHDSACASA-N. The full InChI is InChI=1S/C19H20FIN4O2/c1-11(10-26)9-23-19(27)16-13-4-3-7-22-17(13)25(2)18(16)24-15-6-5-12(21)8-14(15)20/h3-8,11,24,26H,9-10H2,1-2H3,(H,23,27)/t11-/m0/s1.

What are the key properties of 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 482.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-iodoanilino)-N-[(2S)-3-hydroxy-2-methylpropyl]-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 177289268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).