7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide

C18H17BrFIN4O4 — CID 59596529

About 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide

7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 59596529) has the molecular formula C18H17BrFIN4O4 and a molecular weight of 579.16 g/mol. Its IUPAC name is 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 59596529
• Molecular Formula: C18H17BrFIN4O4
• Molecular Weight: 579.16 g/mol
• Exact Mass: 577.95
• IUPAC Name: 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: Cn1c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)c2cncc(Br)c21
• InChI: InChI=1S/C18H17BrFIN4O4/c1-25-16-11(5-22-6-12(16)19)15(23-14-3-2-9(21)4-13(14)20)17(25)18(28)24-29-8-10(27)7-26/h2-6,10,23,26-27H,7-8H2,1H3,(H,24,28)/t10-/m1/s1
• InChIKey: OIRFWTQXGOHQKR-SNVBAGLBSA-N
• XLogP: 2.84
• TPSA: 108.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.16
LogP ≤ 5	2.84
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 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide (CID 59596529) is 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide is Cn1c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)c2cncc(Br)c21.

What is the InChIKey of 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

The InChIKey is OIRFWTQXGOHQKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17BrFIN4O4/c1-25-16-11(5-22-6-12(16)19)15(23-14-3-2-9(21)4-13(14)20)17(25)18(28)24-29-8-10(27)7-26/h2-6,10,23,26-27H,7-8H2,1H3,(H,24,28)/t10-/m1/s1.

What are the key properties of 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 579.16 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 59596529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).