[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate

C25H21F3N4O4S — CID 53341023

IUPAC[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate
SMILESCCn1cc(-c2ccncc2)c(-c2cc(N(COC(C)=O)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1
InChIInChI=1S/C25H21F3N4O4S/c1-3-31-14-21(17-8-10-29-11-9-17)25(30-31)20-13-19(5-7-22(20)27)32(15-36-16(2)33)37(34,35)24-12-18(26)4-6-23(24)28/h4-14H,3,15H2,1-2H3
InChIKeyOXQJBIWEZGTTHU-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.77
Rot. Bonds8

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

[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate (PubChem CID 53341023) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate.

Molecular Properties

Compound Name[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate
PubChem CID53341023
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate
SMILESCCn1cc(-c2ccncc2)c(-c2cc(N(COC(C)=O)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1
InChIInChI=1S/C25H21F3N4O4S/c1-3-31-14-21(17-8-10-29-11-9-17)25(30-31)20-13-19(5-7-22(20)27)32(15-36-16(2)33)37(34,35)24-12-18(26)4-6-23(24)28/h4-14H,3,15H2,1-2H3
InChIKeyOXQJBIWEZGTTHU-UHFFFAOYSA-N
XLogP4.77
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.77
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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Related Compounds

6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490693
3-[2,3-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490774
2-[4-[[2-(Benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-1-yl]acetic acid
CID 76320969
4-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 19355820
2-[4-[[3-(Benzenesulfonyl)-4-pyridinyl]methyl]-5-methyl-3-phenylpyrazol-1-yl]acetic acid
CID 76310043
2-[2-(1-Methylpyrazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazol-5-yl]pyridine
CID 118937507
2-fluoro-N-((1-methyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)methyl)benzenesulfonamide
CID 71797534
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139199316
N-benzyl-1-(difluoromethyl)-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]pyrazole-4-sulfonamide
CID 46957258
N-[2-(Diethylamino)acetyl]-4-[2-(3-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]benzenesulfonamide
CID 9807547

Frequently Asked Questions

What is the IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate?
The IUPAC name of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate (CID 53341023) is [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate.
What is the SMILES notation for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate?
The canonical SMILES for [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate is CCn1cc(-c2ccncc2)c(-c2cc(N(COC(C)=O)S(=O)(=O)c3cc(F)ccc3F)ccc2F)n1.
What is the InChIKey of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate?
The InChIKey is OXQJBIWEZGTTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-3-31-14-21(17-8-10-29-11-9-17)25(30-31)20-13-19(5-7-22(20)27)32(15-36-16(2)33)37(34,35)24-12-18(26)4-6-23(24)28/h4-14H,3,15H2,1-2H3.
What are the key properties of [N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate?
[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate has a molecular weight of 530.53 g/mol, XLogP of 4.77, 8 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-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl acetate is sourced from PubChem (CID 53341023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).