5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide

C17H18F2IN3O5 — CID 74403119

About 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide

5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide (PubChem CID 74403119) has the molecular formula C17H18F2IN3O5 and a molecular weight of 509.25 g/mol. Its IUPAC name is 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
• PubChem CID: 74403119
• Molecular Formula: C17H18F2IN3O5
• Molecular Weight: 509.25 g/mol
• Exact Mass: 509.03
• IUPAC Name: 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
• SMILES: CC(=O)c1c(F)c(C(=O)NOCC(O)CO)c(Nc2ccc(I)cc2F)n1C
• InChI: InChI=1S/C17H18F2IN3O5/c1-8(25)15-14(19)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)18/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)
• InChIKey: OFRNQBJOWHENNK-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 112.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.25
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?

The IUPAC name of 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide (CID 74403119) is 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?

The canonical SMILES for 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide is CC(=O)c1c(F)c(C(=O)NOCC(O)CO)c(Nc2ccc(I)cc2F)n1C.

What is the InChIKey of 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?

The InChIKey is OFRNQBJOWHENNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2IN3O5/c1-8(25)15-14(19)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)18/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27).

What are the key properties of 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide?

5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide has a molecular weight of 509.25 g/mol, XLogP of 1.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 74403119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).