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

C14H9F2I2N3O — CID 137435319

IUPAC3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESNc1cc(F)c(Oc2ccnc3c2c(I)cn3CI)c(F)c1
InChIInChI=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
InChIKeyVNKSENYYIJKGPJ-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.69
Rot. Bonds3

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 Name3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
PubChem CID137435319
Molecular FormulaC14H9F2I2N3O
Molecular Weight527.05 g/mol
Exact Mass526.88
IUPAC Name3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESNc1cc(F)c(Oc2ccnc3c2c(I)cn3CI)c(F)c1
InChIInChI=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
InChIKeyVNKSENYYIJKGPJ-UHFFFAOYSA-N
XLogP4.69
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).