3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C17H14F4N6O3S — CID 166535094

IUPAC3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C4COC4)c3)n2)c(F)c1
InChIInChI=1S/C17H14F4N6O3S/c18-13-3-11(31(22,28)29)1-2-14(13)25-16-23-5-12(17(19,20)21)15(26-16)9-4-24-27(6-9)10-7-30-8-10/h1-6,10H,7-8H2,(H2,22,28,29)(H,23,25,26)
InChIKeyRRGKIOHJQSRROG-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.46
Rot. Bonds5

About 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 166535094) has the molecular formula C17H14F4N6O3S and a molecular weight of 458.40 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID166535094
Molecular FormulaC17H14F4N6O3S
Molecular Weight458.40 g/mol
Exact Mass458.08
IUPAC Name3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C4COC4)c3)n2)c(F)c1
InChIInChI=1S/C17H14F4N6O3S/c18-13-3-11(31(22,28)29)1-2-14(13)25-16-23-5-12(17(19,20)21)15(26-16)9-4-24-27(6-9)10-7-30-8-10/h1-6,10H,7-8H2,(H2,22,28,29)(H,23,25,26)
InChIKeyRRGKIOHJQSRROG-UHFFFAOYSA-N
XLogP2.46
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052010
N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052015
N-(4-aminobutyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 177052169
4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
CID 177300120
3-fluoro-N-[(4-formylcyclohexyl)methylidene]-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052588
N-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 177052014
4-[[4-[(1S,2R)-4,4-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
CID 177300376
N-(2-chloroethyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 177052583
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 177052233
1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazolidin-2-one
CID 178013024
N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952188
N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171598582

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 166535094) is 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3cnn(C4COC4)c3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is RRGKIOHJQSRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O3S/c18-13-3-11(31(22,28)29)1-2-14(13)25-16-23-5-12(17(19,20)21)15(26-16)9-4-24-27(6-9)10-7-30-8-10/h1-6,10H,7-8H2,(H2,22,28,29)(H,23,25,26).
What are the key properties of 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 458.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[1-(oxetan-3-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 166535094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).