4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide

C22H24F5N3O3S — CID 140762589

IUPAC4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide
SMILESC=CCCN([C@H](C)C(F)(F)F)S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1/C=C/C
InChIInChI=1S/C22H24F5N3O3S/c1-5-7-11-30(14(3)22(25,26)27)34(32,33)19-13-29(4)20(16(19)8-6-2)21(31)28-15-9-10-17(23)18(24)12-15/h5-6,8-10,12-14H,1,7,11H2,2-4H3,(H,28,31)/b8-6+/t14-/m1/s1
InChIKeyAPIYQSYMRHWSCX-IZPAUZPXSA-N
MW505.51 g/mol
LogP5.11
Rot. Bonds9

About 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide

4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide (PubChem CID 140762589) has the molecular formula C22H24F5N3O3S and a molecular weight of 505.51 g/mol. Its IUPAC name is 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide
PubChem CID140762589
Molecular FormulaC22H24F5N3O3S
Molecular Weight505.51 g/mol
Exact Mass505.15
IUPAC Name4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide
SMILESC=CCCN([C@H](C)C(F)(F)F)S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1/C=C/C
InChIInChI=1S/C22H24F5N3O3S/c1-5-7-11-30(14(3)22(25,26)27)34(32,33)19-13-29(4)20(16(19)8-6-2)21(31)28-15-9-10-17(23)18(24)12-15/h5-6,8-10,12-14H,1,7,11H2,2-4H3,(H,28,31)/b8-6+/t14-/m1/s1
InChIKeyAPIYQSYMRHWSCX-IZPAUZPXSA-N
XLogP5.11
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 139462791
N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-4-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 146384186
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
CID 162614474
1-but-3-enyl-3-chloro-N-(3,4-difluorophenyl)-5-ethenylpyrrole-2-carboxamide
CID 146496063
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
CID 139462792
N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336928
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)-4-[(2S)-3,3-difluoro-2-methylbutyl]sulfonyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 159330964
[5-[(3-cyano-4-fluorophenyl)carbamoyl]-4-[(3R)-3-hydroxy-2-methylpent-4-enoxy]-1-methylpyrrol-3-yl]sulfonyl-methylidyneazanium
CID 154682286
N-(3,4-difluorophenyl)-3-[(1S)-1-hydroxyethyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 140762687
N-(3-cyano-4-fluorophenyl)-3-[(3S)-3-hydroxy-2-methylhex-5-enoxy]-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 155062071

Frequently Asked Questions

What is the IUPAC name of 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide?
The IUPAC name of 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide (CID 140762589) is 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide is C=CCCN([C@H](C)C(F)(F)F)S(=O)(=O)c1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)c1/C=C/C.
What is the InChIKey of 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide?
The InChIKey is APIYQSYMRHWSCX-IZPAUZPXSA-N. The full InChI is InChI=1S/C22H24F5N3O3S/c1-5-7-11-30(14(3)22(25,26)27)34(32,33)19-13-29(4)20(16(19)8-6-2)21(31)28-15-9-10-17(23)18(24)12-15/h5-6,8-10,12-14H,1,7,11H2,2-4H3,(H,28,31)/b8-6+/t14-/m1/s1.
What are the key properties of 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide?
4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide has a molecular weight of 505.51 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-3-enyl-[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]pyrrole-2-carboxamide is sourced from PubChem (CID 140762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).