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

C20H20F6N8O2S — CID 155688653

IUPAC4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4cc(N)ncc4C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H20F6N8O2S/c1-37(35,36)33-4-2-12(3-5-33)31-18-29-9-14(20(24,25)26)17(32-18)11-7-30-34(10-11)15-6-16(27)28-8-13(15)19(21,22)23/h6-10,12H,2-5H2,1H3,(H2,27,28)(H,29,31,32)
InChIKeyDSWYJHOPFKEAJI-UHFFFAOYSA-N
MW550.49 g/mol
LogP3.18
Rot. Bonds5

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

4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688653) has the molecular formula C20H20F6N8O2S and a molecular weight of 550.49 g/mol. Its IUPAC name is 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688653
Molecular FormulaC20H20F6N8O2S
Molecular Weight550.49 g/mol
Exact Mass550.13
IUPAC Name4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4cc(N)ncc4C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H20F6N8O2S/c1-37(35,36)33-4-2-12(3-5-33)31-18-29-9-14(20(24,25)26)17(32-18)11-7-30-34(10-11)15-6-16(27)28-8-13(15)19(21,22)23/h6-10,12H,2-5H2,1H3,(H2,27,28)(H,29,31,32)
InChIKeyDSWYJHOPFKEAJI-UHFFFAOYSA-N
XLogP3.18
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688653) is 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]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(-c4cc(N)ncc4C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DSWYJHOPFKEAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N8O2S/c1-37(35,36)33-4-2-12(3-5-33)31-18-29-9-14(20(24,25)26)17(32-18)11-7-30-34(10-11)15-6-16(27)28-8-13(15)19(21,22)23/h6-10,12H,2-5H2,1H3,(H2,27,28)(H,29,31,32).
What are the key properties of 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 550.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-amino-5-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).