1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone

C17H15FIN5O2 — CID 89129475

IUPAC1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone
SMILESC=C(Nc1ncno1)c1cc(C(C)=O)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H15FIN5O2/c1-9(22-17-20-8-21-26-17)12-7-15(10(2)25)24(3)16(12)23-14-5-4-11(19)6-13(14)18/h4-8,23H,1H2,2-3H3,(H,20,21,22)
InChIKeyMKLFSPCRLNOHFE-UHFFFAOYSA-N
MW467.24 g/mol
LogP4.18
Rot. Bonds6

About 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone

1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone (PubChem CID 89129475) has the molecular formula C17H15FIN5O2 and a molecular weight of 467.24 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone
PubChem CID89129475
Molecular FormulaC17H15FIN5O2
Molecular Weight467.24 g/mol
Exact Mass467.03
IUPAC Name1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone
SMILESC=C(Nc1ncno1)c1cc(C(C)=O)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H15FIN5O2/c1-9(22-17-20-8-21-26-17)12-7-15(10(2)25)24(3)16(12)23-14-5-4-11(19)6-13(14)18/h4-8,23H,1H2,2-3H3,(H,20,21,22)
InChIKeyMKLFSPCRLNOHFE-UHFFFAOYSA-N
XLogP4.18
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.24
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone (CID 89129475) is 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone is C=C(Nc1ncno1)c1cc(C(C)=O)n(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone?
The InChIKey is MKLFSPCRLNOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FIN5O2/c1-9(22-17-20-8-21-26-17)12-7-15(10(2)25)24(3)16(12)23-14-5-4-11(19)6-13(14)18/h4-8,23H,1H2,2-3H3,(H,20,21,22).
What are the key properties of 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone?
1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone has a molecular weight of 467.24 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-[1-(1,2,4-oxadiazol-5-ylamino)ethenyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 89129475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).