2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide

C26H23F3N3O3PS — CID 142190541

IUPAC2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)c(C(F)(F)P)c2C2=CCC=C(F)C=C2)cc1
InChIInChI=1S/C26H23F3N3O3PS/c1-37(34,35)21-14-11-18(12-15-21)24-23(17-6-5-7-19(27)13-10-17)25(26(28,29)36)32(31-24)16-22(33)30-20-8-3-2-4-9-20/h2-4,6-15H,5,16,36H2,1H3,(H,30,33)
InChIKeyRJDVJMDEYSBAJZ-UHFFFAOYSA-N
MW545.52 g/mol
LogP5.71
Rot. Bonds7

About 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide

2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide (PubChem CID 142190541) has the molecular formula C26H23F3N3O3PS and a molecular weight of 545.52 g/mol. Its IUPAC name is 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide
PubChem CID142190541
Molecular FormulaC26H23F3N3O3PS
Molecular Weight545.52 g/mol
Exact Mass545.11
IUPAC Name2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide
SMILESCS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)c(C(F)(F)P)c2C2=CCC=C(F)C=C2)cc1
InChIInChI=1S/C26H23F3N3O3PS/c1-37(34,35)21-14-11-18(12-15-21)24-23(17-6-5-7-19(27)13-10-17)25(26(28,29)36)32(31-24)16-22(33)30-20-8-3-2-4-9-20/h2-4,6-15H,5,16,36H2,1H3,(H,30,33)
InChIKeyRJDVJMDEYSBAJZ-UHFFFAOYSA-N
XLogP5.71
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide (CID 142190541) is 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide is CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)c(C(F)(F)P)c2C2=CCC=C(F)C=C2)cc1.
What is the InChIKey of 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide?
The InChIKey is RJDVJMDEYSBAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N3O3PS/c1-37(34,35)21-14-11-18(12-15-21)24-23(17-6-5-7-19(27)13-10-17)25(26(28,29)36)32(31-24)16-22(33)30-20-8-3-2-4-9-20/h2-4,6-15H,5,16,36H2,1H3,(H,30,33).
What are the key properties of 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide?
2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide has a molecular weight of 545.52 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[difluoro(phosphanyl)methyl]-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 142190541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).