[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C20H16FN3O4 — CID 8782706

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O4/c1-12-17(16(11-22)19(27-12)24-9-3-4-10-24)20(26)28-13(2)18(25)23-15-7-5-14(21)6-8-15/h3-10,13H,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyKFACASJSYDDKMO-ZDUSSCGKSA-N
MW381.36 g/mol
LogP3.57
Rot. Bonds5

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782706) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782706
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H16FN3O4/c1-12-17(16(11-22)19(27-12)24-9-3-4-10-24)20(26)28-13(2)18(25)23-15-7-5-14(21)6-8-15/h3-10,13H,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyKFACASJSYDDKMO-ZDUSSCGKSA-N
XLogP3.57
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782635
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782626
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064328
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064333
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782738
4-cyano-N'-[2-(4-fluorophenoxy)propanoyl]-2-methyl-5-pyrrol-1-ylfuran-3-carbohydrazide
CID 86910342
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782658
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782835
4-cyano-N-(4-fluoro-2-methoxyphenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 33283988
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 9064223
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822423
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782706) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is KFACASJSYDDKMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-12-17(16(11-22)19(27-12)24-9-3-4-10-24)20(26)28-13(2)18(25)23-15-7-5-14(21)6-8-15/h3-10,13H,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 381.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).