1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol

C18H18F4N5O2S+ — CID 177052545

IUPAC1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)C[n+]1cc(-c2nc(Nc3ccc(SO)cc3F)ncc2C(F)(F)F)c[nH]1
InChIInChI=1S/C18H17F4N5O2S/c1-17(2,28)9-27-8-10(6-24-27)15-12(18(20,21)22)7-23-16(26-15)25-14-4-3-11(30-29)5-13(14)19/h3-8,28H,9H2,1-2H3,(H2,23,25,26,29)/p+1
InChIKeySOCBRSDORSNZRM-UHFFFAOYSA-O
MW444.43 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol

1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol (PubChem CID 177052545) has the molecular formula C18H18F4N5O2S+ and a molecular weight of 444.43 g/mol. Its IUPAC name is 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol
PubChem CID177052545
Molecular FormulaC18H18F4N5O2S+
Molecular Weight444.43 g/mol
Exact Mass444.11
IUPAC Name1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)C[n+]1cc(-c2nc(Nc3ccc(SO)cc3F)ncc2C(F)(F)F)c[nH]1
InChIInChI=1S/C18H17F4N5O2S/c1-17(2,28)9-27-8-10(6-24-27)15-12(18(20,21)22)7-23-16(26-15)25-14-4-3-11(30-29)5-13(14)19/h3-8,28H,9H2,1-2H3,(H2,23,25,26,29)/p+1
InChIKeySOCBRSDORSNZRM-UHFFFAOYSA-O
XLogP4.00
TPSA97.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol;ethane
CID 177052382
1-[4-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 177052201
1-[[(E)-3-amino-2-[2-(4-aminosulfanyl-2-fluoroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 177052768
1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid
CID 177052197
1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
CID 177052713
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-cyclohexyl-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177052010
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
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-(6-aminohexyl)-3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 177052014
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol (CID 177052545) is 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol is CC(C)(O)C[n+]1cc(-c2nc(Nc3ccc(SO)cc3F)ncc2C(F)(F)F)c[nH]1.
What is the InChIKey of 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol?
The InChIKey is SOCBRSDORSNZRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17F4N5O2S/c1-17(2,28)9-27-8-10(6-24-27)15-12(18(20,21)22)7-23-16(26-15)25-14-4-3-11(30-29)5-13(14)19/h3-8,28H,9H2,1-2H3,(H2,23,25,26,29)/p+1.
What are the key properties of 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol?
1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol has a molecular weight of 444.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluoro-4-hydroxysulfanylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 177052545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).