5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine

C15H11F4N5O2S — CID 171354825

IUPAC5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2F)cn1
InChIInChI=1S/C15H11F4N5O2S/c1-24-8-9(6-21-24)13-12(16)7-20-14(23-13)22-10-2-4-11(5-3-10)27(25,26)15(17,18)19/h2-8H,1H3,(H,20,22,23)
InChIKeyDWQIZSJQWNJKBD-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.05
Rot. Bonds4

About 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine

5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine (PubChem CID 171354825) has the molecular formula C15H11F4N5O2S and a molecular weight of 401.35 g/mol. Its IUPAC name is 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine
PubChem CID171354825
Molecular FormulaC15H11F4N5O2S
Molecular Weight401.35 g/mol
Exact Mass401.06
IUPAC Name5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine
SMILESCn1cc(-c2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2F)cn1
InChIInChI=1S/C15H11F4N5O2S/c1-24-8-9(6-21-24)13-12(16)7-20-14(23-13)22-10-2-4-11(5-3-10)27(25,26)15(17,18)19/h2-8H,1H3,(H,20,22,23)
InChIKeyDWQIZSJQWNJKBD-UHFFFAOYSA-N
XLogP3.05
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methanesulfonyl-2-(5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-pyridine
CID 9947370
2-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 9968215
2-[5-(4-Fluoro-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10110609
N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 10172462
4-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 10172478
2-[3-Difluoromethyl-5-(4-fluoro-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 18624104
5-Methanesulfonyl-2-(4-methyl-5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-pyridine
CID 18624133
4-[[[2-[[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 145900919
US11472791, Example 13
CID 155688685
N-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 164621637
2-(3-Difluoromethyl-4-methyl-5-phenyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 44387209
5-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride
CID 71607637

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine (CID 171354825) is 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine is Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2F)cn1.
What is the InChIKey of 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine?
The InChIKey is DWQIZSJQWNJKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O2S/c1-24-8-9(6-21-24)13-12(16)7-20-14(23-13)22-10-2-4-11(5-3-10)27(25,26)15(17,18)19/h2-8H,1H3,(H,20,22,23).
What are the key properties of 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine has a molecular weight of 401.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 171354825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).