[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate

C25H19F5N4O4S — CID 67361326

IUPAC[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate
SMILESCC(=O)OCN(c1ccc(F)c(-c2nn(CCF)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H19F5N4O4S/c1-15(35)38-14-34(39(36,37)22-12-17(27)2-3-19(22)28)21-5-4-20(29)23(24(21)30)25-18(13-33(32-25)11-8-26)16-6-9-31-10-7-16/h2-7,9-10,12-13H,8,11,14H2,1H3
InChIKeyGSFRAYDVIIYJHY-UHFFFAOYSA-N
MW566.51 g/mol
LogP4.85
Rot. Bonds9

About [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate

[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate (PubChem CID 67361326) has the molecular formula C25H19F5N4O4S and a molecular weight of 566.51 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate.

Molecular Properties

Compound Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate
PubChem CID67361326
Molecular FormulaC25H19F5N4O4S
Molecular Weight566.51 g/mol
Exact Mass566.10
IUPAC Name[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate
SMILESCC(=O)OCN(c1ccc(F)c(-c2nn(CCF)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C25H19F5N4O4S/c1-15(35)38-14-34(39(36,37)22-12-17(27)2-3-19(22)28)21-5-4-20(29)23(24(21)30)25-18(13-33(32-25)11-8-26)16-6-9-31-10-7-16/h2-7,9-10,12-13H,8,11,14H2,1H3
InChIKeyGSFRAYDVIIYJHY-UHFFFAOYSA-N
XLogP4.85
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate?
The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate (CID 67361326) is [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate.
What is the SMILES notation for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate?
The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate is CC(=O)OCN(c1ccc(F)c(-c2nn(CCF)cc2-c2ccncc2)c1F)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate?
The InChIKey is GSFRAYDVIIYJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O4S/c1-15(35)38-14-34(39(36,37)22-12-17(27)2-3-19(22)28)21-5-4-20(29)23(24(21)30)25-18(13-33(32-25)11-8-26)16-6-9-31-10-7-16/h2-7,9-10,12-13H,8,11,14H2,1H3.
What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate?
[N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate has a molecular weight of 566.51 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(2,5-difluorophenyl)sulfonyl-2,4-difluoro-3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]anilino]methyl acetate is sourced from PubChem (CID 67361326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).