(2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone

C16H19FI2N4O2 — CID 89101315

About (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone

(2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone (PubChem CID 89101315) has the molecular formula C16H19FI2N4O2 and a molecular weight of 572.16 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone
• PubChem CID: 89101315
• Molecular Formula: C16H19FI2N4O2
• Molecular Weight: 572.16 g/mol
• Exact Mass: 571.96
• IUPAC Name: (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone
• SMILES: CCCO[C@H](I)C(=O)N1C[C@H](NF)C[C@H]1c1nc2ccc(I)cc2[nH]1
• InChI: InChI=1S/C16H19FI2N4O2/c1-2-5-25-14(19)16(24)23-8-10(22-17)7-13(23)15-20-11-4-3-9(18)6-12(11)21-15/h3-4,6,10,13-14,22H,2,5,7-8H2,1H3,(H,20,21)/t10-,13+,14+/m1/s1
• InChIKey: MJASDVYBZGRNRY-SWHYSGLUSA-N
• XLogP: 3.47
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.16
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone?

The IUPAC name of (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone (CID 89101315) is (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone.

What is the SMILES notation for (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone?

The canonical SMILES for (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone is CCCO[C@H](I)C(=O)N1C[C@H](NF)C[C@H]1c1nc2ccc(I)cc2[nH]1.

What is the InChIKey of (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone?

The InChIKey is MJASDVYBZGRNRY-SWHYSGLUSA-N. The full InChI is InChI=1S/C16H19FI2N4O2/c1-2-5-25-14(19)16(24)23-8-10(22-17)7-13(23)15-20-11-4-3-9(18)6-12(11)21-15/h3-4,6,10,13-14,22H,2,5,7-8H2,1H3,(H,20,21)/t10-,13+,14+/m1/s1.

What are the key properties of (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone?

(2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone has a molecular weight of 572.16 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-4-(fluoroamino)-2-(6-iodo-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-iodo-2-propoxyethanone is sourced from PubChem (CID 89101315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).