N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide

C16H11F5N4O2S — CID 44621798

IUPACN-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccc(F)c(-c2[nH]ncc2-c2ccncc2)c1F
InChIInChI=1S/C16H11F5N4O2S/c17-11-1-2-12(25-28(26,27)8-16(19,20)21)14(18)13(11)15-10(7-23-24-15)9-3-5-22-6-4-9/h1-7,25H,8H2,(H,23,24)
InChIKeyDLSVZLPXKZKAPK-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.72
Rot. Bonds5

About N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide

N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 44621798) has the molecular formula C16H11F5N4O2S and a molecular weight of 418.35 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID44621798
Molecular FormulaC16H11F5N4O2S
Molecular Weight418.35 g/mol
Exact Mass418.05
IUPAC NameN-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccc(F)c(-c2[nH]ncc2-c2ccncc2)c1F
InChIInChI=1S/C16H11F5N4O2S/c17-11-1-2-12(25-28(26,27)8-16(19,20)21)14(18)13(11)15-10(7-23-24-15)9-3-5-22-6-4-9/h1-7,25H,8H2,(H,23,24)
InChIKeyDLSVZLPXKZKAPK-UHFFFAOYSA-N
XLogP3.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide (CID 44621798) is N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1ccc(F)c(-c2[nH]ncc2-c2ccncc2)c1F.
What is the InChIKey of N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is DLSVZLPXKZKAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O2S/c17-11-1-2-12(25-28(26,27)8-16(19,20)21)14(18)13(11)15-10(7-23-24-15)9-3-5-22-6-4-9/h1-7,25H,8H2,(H,23,24).
What are the key properties of N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide?
N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 418.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 44621798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).