5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C20H17F3N8O — CID 56944126

IUPAC5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)c(C(F)(F)F)n1
InChIInChI=1S/C20H17F3N8O/c1-31-10-13(15(29-31)20(21,22)23)16-28-17(30-32-16)19(5-2-6-19)12-3-4-14(25-9-12)11-7-26-18(24)27-8-11/h3-4,7-10H,2,5-6H2,1H3,(H2,24,26,27)
InChIKeyXMIJKOKEOFELFR-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.39
Rot. Bonds4

About 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56944126) has the molecular formula C20H17F3N8O and a molecular weight of 442.41 g/mol. Its IUPAC name is 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56944126
Molecular FormulaC20H17F3N8O
Molecular Weight442.41 g/mol
Exact Mass442.15
IUPAC Name5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)c(C(F)(F)F)n1
InChIInChI=1S/C20H17F3N8O/c1-31-10-13(15(29-31)20(21,22)23)16-28-17(30-32-16)19(5-2-6-19)12-3-4-14(25-9-12)11-7-26-18(24)27-8-11/h3-4,7-10H,2,5-6H2,1H3,(H2,24,26,27)
InChIKeyXMIJKOKEOFELFR-UHFFFAOYSA-N
XLogP3.39
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56944126) is 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)c(C(F)(F)F)n1.
What is the InChIKey of 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is XMIJKOKEOFELFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O/c1-31-10-13(15(29-31)20(21,22)23)16-28-17(30-32-16)19(5-2-6-19)12-3-4-14(25-9-12)11-7-26-18(24)27-8-11/h3-4,7-10H,2,5-6H2,1H3,(H2,24,26,27).
What are the key properties of 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 442.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56944126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).