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

C20H20ClF3N6O2S — CID 155688497

IUPAC4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4Cl)c3)n2)CC1
InChIInChI=1S/C20H20ClF3N6O2S/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)
InChIKeyQRVJVTAVMDZGBU-UHFFFAOYSA-N
MW500.93 g/mol
LogP3.84
Rot. Bonds5

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

4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688497) has the molecular formula C20H20ClF3N6O2S and a molecular weight of 500.93 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688497
Molecular FormulaC20H20ClF3N6O2S
Molecular Weight500.93 g/mol
Exact Mass500.10
IUPAC Name4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4Cl)c3)n2)CC1
InChIInChI=1S/C20H20ClF3N6O2S/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)
InChIKeyQRVJVTAVMDZGBU-UHFFFAOYSA-N
XLogP3.84
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688497) is 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-chlorophenyl)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(-c4ccccc4Cl)c3)n2)CC1.
What is the InChIKey of 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is QRVJVTAVMDZGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2S/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-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 500.93 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).