1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

C24H26F2N8O2 — CID 158190808

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(CC(F)F)c3)n2)n1
InChIInChI=1S/C24H26F2N8O2/c1-24(2,3)22-31-21(36-33-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(30-20)29-19-9-10-34(4)32-19/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,30,32)
InChIKeyABXKCDBGLWMONL-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.32
Rot. Bonds9

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 158190808) has the molecular formula C24H26F2N8O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID158190808
Molecular FormulaC24H26F2N8O2
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(CC(F)F)c3)n2)n1
InChIInChI=1S/C24H26F2N8O2/c1-24(2,3)22-31-21(36-33-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(30-20)29-19-9-10-34(4)32-19/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,30,32)
InChIKeyABXKCDBGLWMONL-UHFFFAOYSA-N
XLogP4.32
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 158190808) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(CC(F)F)c3)n2)n1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is ABXKCDBGLWMONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O2/c1-24(2,3)22-31-21(36-33-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(30-20)29-19-9-10-34(4)32-19/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,30,32).
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 496.52 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 158190808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).