N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C20H18FIN4O3 — CID 90347985

About N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 90347985) has the molecular formula C20H18FIN4O3 and a molecular weight of 508.29 g/mol. Its IUPAC name is N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• PubChem CID: 90347985
• Molecular Formula: C20H18FIN4O3
• Molecular Weight: 508.29 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide
• SMILES: C[C@@H]1[C@@H](C=O)O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F
• InChI: InChI=1S/C20H18FIN4O3/c1-11-14(9-27)29-19(20(11,2)21)26-8-13(22)15-16(23-10-24-17(15)26)25-18(28)12-6-4-3-5-7-12/h3-11,14,19H,1-2H3,(H,23,24,25,28)/t11-,14-,19-,20-/m1/s1
• InChIKey: RYCDGBVACCMJRR-VKUYIICUSA-N
• XLogP: 3.75
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.29
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 90347985) is N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide is C[C@@H]1[C@@H](C=O)O[C@@H](n2cc(I)c3c(NC(=O)c4ccccc4)ncnc32)[C@]1(C)F.

What is the InChIKey of N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

The InChIKey is RYCDGBVACCMJRR-VKUYIICUSA-N. The full InChI is InChI=1S/C20H18FIN4O3/c1-11-14(9-27)29-19(20(11,2)21)26-8-13(22)15-16(23-10-24-17(15)26)25-18(28)12-6-4-3-5-7-12/h3-11,14,19H,1-2H3,(H,23,24,25,28)/t11-,14-,19-,20-/m1/s1.

What are the key properties of N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide?

N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 508.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2R,3R,4R,5S)-3-fluoro-5-formyl-3,4-dimethyloxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 90347985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).