[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium

C20H20FN4O5S+ — CID 154682286

IUPAC[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
SMILESC#[N+]S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1OCC(C)[C@H](O)C=C
InChIInChI=1S/C20H19FN4O5S/c1-5-16(26)12(2)11-30-19-17(31(28,29)23-3)10-25(4)18(19)20(27)24-14-6-7-15(21)13(8-14)9-22/h3,5-8,10,12,16,26H,1,11H2,2,4H3/p+1/t12?,16-/m1/s1
InChIKeyXVUUWJSFDQHEPJ-PVQCJRHBSA-O
MW447.47 g/mol
LogP2.50
Rot. Bonds8

About [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium

[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium (PubChem CID 154682286) has the molecular formula C20H20FN4O5S+ and a molecular weight of 447.47 g/mol. Its IUPAC name is [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium.

Molecular Properties

Compound Name[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
PubChem CID154682286
Molecular FormulaC20H20FN4O5S+
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
SMILESC#[N+]S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1OCC(C)[C@H](O)C=C
InChIInChI=1S/C20H19FN4O5S/c1-5-16(26)12(2)11-30-19-17(31(28,29)23-3)10-25(4)18(19)20(27)24-14-6-7-15(21)13(8-14)9-22/h3,5-8,10,12,16,26H,1,11H2,2,4H3/p+1/t12?,16-/m1/s1
InChIKeyXVUUWJSFDQHEPJ-PVQCJRHBSA-O
XLogP2.50
TPSA125.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062071
N-(3-cyano-4-fluorophenyl)-3-[(3R)-5,5-difluoro-3-hydroxypent-4-enoxy]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 155061945
N-(3-cyano-4-fluorophenyl)-3-[[(1S)-1-(hydroxymethyl)-2-methylidenecyclopropyl]methoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062092
3-bromo-N-(3-cyano-4-fluorophenyl)-4-[[(2R)-1-hydroxybut-3-en-2-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 155060306
N-(3-cyano-4-fluorophenyl)-3-[(4R)-4-hydroxyhex-5-enyl]-1-methyl-4-(methylideneamino)sulfonylpyrrole-2-carboxamide
CID 154682292
N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
CID 154682030
N-(3-cyano-4-fluorophenyl)-3-fluoro-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 144745454
N-(3-cyano-4-fluorophenyl)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
CID 162614474
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
N-(3-cyano-4-fluorophenyl)-3-(2-hydroxybut-3-en-2-yl)-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;ethane
CID 154682126
(3R)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-(2-methylpropyl)-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607629

Frequently Asked Questions

What is the IUPAC name of [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium?
The IUPAC name of [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium (CID 154682286) is [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium.
What is the SMILES notation for [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium?
The canonical SMILES for [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium is C#[N+]S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(C#N)c2)c1OCC(C)[C@H](O)C=C.
What is the InChIKey of [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium?
The InChIKey is XVUUWJSFDQHEPJ-PVQCJRHBSA-O. The full InChI is InChI=1S/C20H19FN4O5S/c1-5-16(26)12(2)11-30-19-17(31(28,29)23-3)10-25(4)18(19)20(27)24-14-6-7-15(21)13(8-14)9-22/h3,5-8,10,12,16,26H,1,11H2,2,4H3/p+1/t12?,16-/m1/s1.
What are the key properties of [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium?
[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium has a molecular weight of 447.47 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium is sourced from PubChem (CID 154682286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).