2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide

C25H33FN4O5S — CID 155464370

IUPAC2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
SMILESC=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1)OC
InChIInChI=1S/C25H33FN4O5S/c1-9-16(10-23(27-6)35-8)19-12-17(26)11-18(15(2)3)20(19)13-22(31)29-36(33,34)24-14-21(25(4,5)32)30(7)28-24/h9-12,14-15,32H,6,13H2,1-5,7-8H3,(H,29,31)/b16-9+,23-10+
InChIKeyGXEAGTQAIYOSPN-ZKSIMPBHSA-N
MW520.63 g/mol
LogP3.55
Rot. Bonds10

About 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide

2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide (PubChem CID 155464370) has the molecular formula C25H33FN4O5S and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
PubChem CID155464370
Molecular FormulaC25H33FN4O5S
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Name2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
SMILESC=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1)OC
InChIInChI=1S/C25H33FN4O5S/c1-9-16(10-23(27-6)35-8)19-12-17(26)11-18(15(2)3)20(19)13-22(31)29-36(33,34)24-14-21(25(4,5)32)30(7)28-24/h9-12,14-15,32H,6,13H2,1-5,7-8H3,(H,29,31)/b16-9+,23-10+
InChIKeyGXEAGTQAIYOSPN-ZKSIMPBHSA-N
XLogP3.55
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide (CID 155464370) is 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide is C=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc(C(C)(C)O)n(C)n1)OC.
What is the InChIKey of 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?
The InChIKey is GXEAGTQAIYOSPN-ZKSIMPBHSA-N. The full InChI is InChI=1S/C25H33FN4O5S/c1-9-16(10-23(27-6)35-8)19-12-17(26)11-18(15(2)3)20(19)13-22(31)29-36(33,34)24-14-21(25(4,5)32)30(7)28-24/h9-12,14-15,32H,6,13H2,1-5,7-8H3,(H,29,31)/b16-9+,23-10+.
What are the key properties of 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?
2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 520.63 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]-N-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 155464370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).