2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide

C21H13F6N3O3S — CID 90088438

IUPAC2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)NC2)c1c(F)cccc1F
InChIInChI=1S/C21H13F6N3O3S/c22-15-7-6-13(9-14(15)21(25,26)27)34(32,33)30-18-8-12(5-4-11(18)10-28-30)29-20(31)19-16(23)2-1-3-17(19)24/h1-9,28H,10H2,(H,29,31)
InChIKeyWUJSSSSVAJOVEP-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.59
Rot. Bonds4

About 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide

2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide (PubChem CID 90088438) has the molecular formula C21H13F6N3O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide
PubChem CID90088438
Molecular FormulaC21H13F6N3O3S
Molecular Weight501.41 g/mol
Exact Mass501.06
IUPAC Name2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)NC2)c1c(F)cccc1F
InChIInChI=1S/C21H13F6N3O3S/c22-15-7-6-13(9-14(15)21(25,26)27)34(32,33)30-18-8-12(5-4-11(18)10-28-30)29-20(31)19-16(23)2-1-3-17(19)24/h1-9,28H,10H2,(H,29,31)
InChIKeyWUJSSSSVAJOVEP-UHFFFAOYSA-N
XLogP4.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 123287107
2-chloro-6-fluoro-N-[1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]benzamide
CID 69282260
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
CID 18565104
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282042
N-[1-(3-acetylphenyl)sulfonyl-2,3-dihydroindazol-6-yl]-2-(4-fluorophenyl)acetamide
CID 123619622
1-[3-[[6-[2-(3,4-difluorophenyl)ethylamino]-2,3-dihydroindazol-1-yl]sulfonyl]phenyl]ethanone
CID 123959793
2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
2,6-difluoro-N-[1-(4-fluorophenyl)sulfonyl-2,3-dihydroindol-5-yl]benzamide
CID 122190171
2-chloro-6-fluoro-N-[1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-6-yl]benzamide
CID 138454916
2-fluoro-N-[(2S)-2-(hydroxymethyl)-4-(3-isocyanophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 123609574
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide (CID 90088438) is 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)NC2)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
The InChIKey is WUJSSSSVAJOVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O3S/c22-15-7-6-13(9-14(15)21(25,26)27)34(32,33)30-18-8-12(5-4-11(18)10-28-30)29-20(31)19-16(23)2-1-3-17(19)24/h1-9,28H,10H2,(H,29,31).
What are the key properties of 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide?
2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide has a molecular weight of 501.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindazol-6-yl]benzamide is sourced from PubChem (CID 90088438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).