N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide

C20H13F6N5O3S — CID 87765562

IUPACN-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESCc1nn(C(F)F)cc1S(=O)(=O)n1ncc2ccc(NC(=O)c3c(F)cccc3C(F)(F)F)cc21
InChIInChI=1S/C20H13F6N5O3S/c1-10-16(9-30(29-10)19(22)23)35(33,34)31-15-7-12(6-5-11(15)8-27-31)28-18(32)17-13(20(24,25)26)3-2-4-14(17)21/h2-9,19H,1H3,(H,28,32)
InChIKeyPSUSRKMZOBFLQG-UHFFFAOYSA-N
MW517.41 g/mol
LogP4.58
Rot. Bonds5

About N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide

N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide (PubChem CID 87765562) has the molecular formula C20H13F6N5O3S and a molecular weight of 517.41 g/mol. Its IUPAC name is N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
PubChem CID87765562
Molecular FormulaC20H13F6N5O3S
Molecular Weight517.41 g/mol
Exact Mass517.06
IUPAC NameN-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
SMILESCc1nn(C(F)F)cc1S(=O)(=O)n1ncc2ccc(NC(=O)c3c(F)cccc3C(F)(F)F)cc21
InChIInChI=1S/C20H13F6N5O3S/c1-10-16(9-30(29-10)19(22)23)35(33,34)31-15-7-12(6-5-11(15)8-27-31)28-18(32)17-13(20(24,25)26)3-2-4-14(17)21/h2-9,19H,1H3,(H,28,32)
InChIKeyPSUSRKMZOBFLQG-UHFFFAOYSA-N
XLogP4.58
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide (CID 87765562) is N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide is Cc1nn(C(F)F)cc1S(=O)(=O)n1ncc2ccc(NC(=O)c3c(F)cccc3C(F)(F)F)cc21.
What is the InChIKey of N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
The InChIKey is PSUSRKMZOBFLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O3S/c1-10-16(9-30(29-10)19(22)23)35(33,34)31-15-7-12(6-5-11(15)8-27-31)28-18(32)17-13(20(24,25)26)3-2-4-14(17)21/h2-9,19H,1H3,(H,28,32).
What are the key properties of N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide?
N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide has a molecular weight of 517.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 87765562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).