3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide

C17H17FIN3O3 — CID 11691076

IUPAC3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccncc1Nc1ccc(I)cc1F
InChIInChI=1S/C17H17FIN3O3/c18-13-9-11(19)4-5-14(13)21-15-10-20-7-6-12(15)17(23)22-25-16-3-1-2-8-24-16/h4-7,9-10,16,21H,1-3,8H2,(H,22,23)
InChIKeyJKHRSXCFGVJZFC-UHFFFAOYSA-N
MW457.24 g/mol
LogP3.76
Rot. Bonds5

About 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide

3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide (PubChem CID 11691076) has the molecular formula C17H17FIN3O3 and a molecular weight of 457.24 g/mol. Its IUPAC name is 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide
PubChem CID11691076
Molecular FormulaC17H17FIN3O3
Molecular Weight457.24 g/mol
Exact Mass457.03
IUPAC Name3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccncc1Nc1ccc(I)cc1F
InChIInChI=1S/C17H17FIN3O3/c18-13-9-11(19)4-5-14(13)21-15-10-20-7-6-12(15)17(23)22-25-16-3-1-2-8-24-16/h4-7,9-10,16,21H,1-3,8H2,(H,22,23)
InChIKeyJKHRSXCFGVJZFC-UHFFFAOYSA-N
XLogP3.76
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.24
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide?
The IUPAC name of 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide (CID 11691076) is 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide.
What is the SMILES notation for 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide?
The canonical SMILES for 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide is O=C(NOC1CCCCO1)c1ccncc1Nc1ccc(I)cc1F.
What is the InChIKey of 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide?
The InChIKey is JKHRSXCFGVJZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN3O3/c18-13-9-11(19)4-5-14(13)21-15-10-20-7-6-12(15)17(23)22-25-16-3-1-2-8-24-16/h4-7,9-10,16,21H,1-3,8H2,(H,22,23).
What are the key properties of 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide?
3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide has a molecular weight of 457.24 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-iodoanilino)-N-(oxan-2-yloxy)pyridine-4-carboxamide is sourced from PubChem (CID 11691076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).