3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline

C14H9F2I2N3O — CID 137435319

About 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline

3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (PubChem CID 137435319) has the molecular formula C14H9F2I2N3O and a molecular weight of 527.05 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
• PubChem CID: 137435319
• Molecular Formula: C14H9F2I2N3O
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.88
• IUPAC Name: 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
• SMILES: Nc1cc(F)c(Oc2ccnc3c2c(I)cn3CI)c(F)c1
• InChI: InChI=1S/C14H9F2I2N3O/c15-8-3-7(19)4-9(16)13(8)22-11-1-2-20-14-12(11)10(18)5-21(14)6-17/h1-5H,6,19H2
• InChIKey: VNKSENYYIJKGPJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 53.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?

The IUPAC name of 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (CID 137435319) is 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.

What is the SMILES notation for 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?

The canonical SMILES for 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is Nc1cc(F)c(Oc2ccnc3c2c(I)cn3CI)c(F)c1.

What is the InChIKey of 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?

The InChIKey is VNKSENYYIJKGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2I2N3O/c15-8-3-7(19)4-9(16)13(8)22-11-1-2-20-14-12(11)10(18)5-21(14)6-17/h1-5H,6,19H2.

What are the key properties of 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?

3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline has a molecular weight of 527.05 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 137435319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).