[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid

C21H15F6N5O3S2 — CID 25150350

IUPAC[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid
SMILESCc1cc(-n2ccc(-c3nccs3)n2)c(CS(=O)(=O)O)c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C21H15F6N5O3S2/c1-11-8-17(32-6-4-16(31-32)19-28-5-7-36-19)13(10-37(33,34)35)18(29-11)30-15-3-2-12(20(22,23)24)9-14(15)21(25,26)27/h2-9H,10H2,1H3,(H,29,30)(H,33,34,35)
InChIKeyGPPKSVIUBJGWND-UHFFFAOYSA-N
MW563.51 g/mol
LogP5.87
Rot. Bonds6

About [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid

[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid (PubChem CID 25150350) has the molecular formula C21H15F6N5O3S2 and a molecular weight of 563.51 g/mol. Its IUPAC name is [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid
PubChem CID25150350
Molecular FormulaC21H15F6N5O3S2
Molecular Weight563.51 g/mol
Exact Mass563.05
IUPAC Name[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid
SMILESCc1cc(-n2ccc(-c3nccs3)n2)c(CS(=O)(=O)O)c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C21H15F6N5O3S2/c1-11-8-17(32-6-4-16(31-32)19-28-5-7-36-19)13(10-37(33,34)35)18(29-11)30-15-3-2-12(20(22,23)24)9-14(15)21(25,26)27/h2-9H,10H2,1H3,(H,29,30)(H,33,34,35)
InChIKeyGPPKSVIUBJGWND-UHFFFAOYSA-N
XLogP5.87
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]ethanol
CID 25149534
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2,6-dimethoxy-3-pyridinyl)-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyridin-2-amine
CID 25149533
4-[[3-(2-hydroxyethyl)-6-methyl-4-(3-pyridin-2-ylpyrazol-1-yl)-2-pyridinyl]amino]-3-(trifluoromethyl)benzonitrile
CID 25150248
2-[1-(1,6-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]-1,3-thiazole
CID 154542234
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
[2-(3-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]carbamic acid
CID 91169911
2-(4-methyl-1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide
CID 8844226
N-[1-ethyl-5-(trifluoromethyl)indazol-3-yl]-1,3-thiazol-2-amine
CID 58990910
[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
CID 139891634
4-[6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-thiophen-2-ylbenzonitrile
CID 25149252
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549220
5-methyl-4-(1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 20741341

Frequently Asked Questions

What is the IUPAC name of [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid?
The IUPAC name of [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid (CID 25150350) is [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid.
What is the SMILES notation for [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid?
The canonical SMILES for [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid is Cc1cc(-n2ccc(-c3nccs3)n2)c(CS(=O)(=O)O)c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1.
What is the InChIKey of [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid?
The InChIKey is GPPKSVIUBJGWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N5O3S2/c1-11-8-17(32-6-4-16(31-32)19-28-5-7-36-19)13(10-37(33,34)35)18(29-11)30-15-3-2-12(20(22,23)24)9-14(15)21(25,26)27/h2-9H,10H2,1H3,(H,29,30)(H,33,34,35).
What are the key properties of [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid?
[2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid has a molecular weight of 563.51 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,4-bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-3-pyridinyl]methanesulfonic acid is sourced from PubChem (CID 25150350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).