(E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide

C27H26F3N5O3S — CID 159352785

IUPAC(E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide
SMILESC/C=C(\C=N\C)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12
InChIInChI=1S/C27H26F3N5O3S/c1-4-17(12-31-2)27(36)32-7-8-39(37,38)25-16-35(24-11-21(28)10-23(30)26(24)25)15-19-6-5-18(9-22(19)29)20-13-33-34(3)14-20/h4-6,9-14,16H,7-8,15H2,1-3H3,(H,32,36)/b17-4+,31-12+
InChIKeyLHNRYDLEQLGDEM-RIHIKLOESA-N
MW557.60 g/mol
LogP4.04
Rot. Bonds9

About (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide

(E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide (PubChem CID 159352785) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide
PubChem CID159352785
Molecular FormulaC27H26F3N5O3S
Molecular Weight557.60 g/mol
Exact Mass557.17
IUPAC Name(E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide
SMILESC/C=C(\C=N\C)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12
InChIInChI=1S/C27H26F3N5O3S/c1-4-17(12-31-2)27(36)32-7-8-39(37,38)25-16-35(24-11-21(28)10-23(30)26(24)25)15-19-6-5-18(9-22(19)29)20-13-33-34(3)14-20/h4-6,9-14,16H,7-8,15H2,1-3H3,(H,32,36)/b17-4+,31-12+
InChIKeyLHNRYDLEQLGDEM-RIHIKLOESA-N
XLogP4.04
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide?
The IUPAC name of (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide (CID 159352785) is (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide.
What is the SMILES notation for (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide?
The canonical SMILES for (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide is C/C=C(\C=N\C)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12.
What is the InChIKey of (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide?
The InChIKey is LHNRYDLEQLGDEM-RIHIKLOESA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-4-17(12-31-2)27(36)32-7-8-39(37,38)25-16-35(24-11-21(28)10-23(30)26(24)25)15-19-6-5-18(9-22(19)29)20-13-33-34(3)14-20/h4-6,9-14,16H,7-8,15H2,1-3H3,(H,32,36)/b17-4+,31-12+.
What are the key properties of (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide?
(E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide has a molecular weight of 557.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methyliminomethyl)but-2-enamide is sourced from PubChem (CID 159352785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).