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

C23H23F3N8O2 — CID 159534263

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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(C(F)F)c3F)n2)n1
InChIInChI=1S/C23H23F3N8O2/c1-23(2,3)21-31-20(36-33-21)14(35)8-6-12-5-7-13(17(24)16(12)18(25)26)19-27-11-28-22(30-19)29-15-9-10-34(4)32-15/h5,7,9-11,18H,6,8H2,1-4H3,(H,27,28,29,30,32)
InChIKeyUBGHVADHOFVMNQ-UHFFFAOYSA-N
MW500.49 g/mol
LogP4.59
Rot. Bonds8

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 159534263) has the molecular formula C23H23F3N8O2 and a molecular weight of 500.49 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID159534263
Molecular FormulaC23H23F3N8O2
Molecular Weight500.49 g/mol
Exact Mass500.19
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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(C(F)F)c3F)n2)n1
InChIInChI=1S/C23H23F3N8O2/c1-23(2,3)21-31-20(36-33-21)14(35)8-6-12-5-7-13(17(24)16(12)18(25)26)19-27-11-28-22(30-19)29-15-9-10-34(4)32-15/h5,7,9-11,18H,6,8H2,1-4H3,(H,27,28,29,30,32)
InChIKeyUBGHVADHOFVMNQ-UHFFFAOYSA-N
XLogP4.59
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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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US10899753, Example 45
CID 150111854

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 159534263) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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-(difluoromethyl)-3-fluoro-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-(difluoromethyl)-3-fluoro-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(C(F)F)c3F)n2)n1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is UBGHVADHOFVMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O2/c1-23(2,3)21-31-20(36-33-21)14(35)8-6-12-5-7-13(17(24)16(12)18(25)26)19-27-11-28-22(30-19)29-15-9-10-34(4)32-15/h5,7,9-11,18H,6,8H2,1-4H3,(H,27,28,29,30,32).
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(difluoromethyl)-3-fluoro-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-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 500.49 g/mol, XLogP of 4.59, 8 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-(difluoromethyl)-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 159534263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).