4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C20H20F4N6O2S — CID 155688685

IUPAC4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIInChI=1S/C20H20F4N6O2S/c1-33(31,32)29-8-6-14(7-9-29)27-19-25-11-15(20(22,23)24)18(28-19)13-10-26-30(12-13)17-5-3-2-4-16(17)21/h2-5,10-12,14H,6-9H2,1H3,(H,25,27,28)
InChIKeyWIINVKDUAJXWIM-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.32
Rot. Bonds5

About 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688685) has the molecular formula C20H20F4N6O2S and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688685
Molecular FormulaC20H20F4N6O2S
Molecular Weight484.48 g/mol
Exact Mass484.13
IUPAC Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIInChI=1S/C20H20F4N6O2S/c1-33(31,32)29-8-6-14(7-9-29)27-19-25-11-15(20(22,23)24)18(28-19)13-10-26-30(12-13)17-5-3-2-4-16(17)21/h2-5,10-12,14H,6-9H2,1H3,(H,25,27,28)
InChIKeyWIINVKDUAJXWIM-UHFFFAOYSA-N
XLogP3.32
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Related Compounds

compound 18e (PMID: 31670517)
CID 139600335
US10450297, Example 50
CID 57584772
Cdk2-IN-23
CID 155688637
3-[[1-[2-Fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-methylamino]propan-1-ol
CID 155558403
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
4-[2-(4-Fluorophenyl)-6-trifluoromethylpyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinamine
CID 9947709
N-[3-(dimethylamino)propyl]-N-[4-{2-(4-fluorophenyl)-6-(trifluoromethyl)-pyrazolo[1,5-a]pyridin-3-yl}pyrimidin-2-yl]amine
CID 10115337
2-(4-Fluorophenyl)-3-[2-(isopropylamino)-4-pyrimidinyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 11711359
4-[[[2-[[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 145900919
N-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 145974778
US11124500, Example 13
CID 155385391
N-[4-[4-[butyl(methyl)amino]piperidin-1-yl]-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 155511764

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688685) is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1.
What is the InChIKey of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WIINVKDUAJXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O2S/c1-33(31,32)29-8-6-14(7-9-29)27-19-25-11-15(20(22,23)24)18(28-19)13-10-26-30(12-13)17-5-3-2-4-16(17)21/h2-5,10-12,14H,6-9H2,1H3,(H,25,27,28).
What are the key properties of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 484.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).