3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one

C23H20F4N8O2 — CID 157072474

IUPAC3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one
SMILESCc1c(CCC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C23H20F4N8O2/c1-12-13(4-6-15(36)19-31-20(37-34-19)22(8-9-22)23(25,26)27)3-5-14(17(12)24)18-28-11-29-21(32-18)30-16-7-10-35(2)33-16/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H,28,29,30,32,33)
InChIKeyACOZCCJFWFSCPR-UHFFFAOYSA-N
MW516.46 g/mol
LogP4.26
Rot. Bonds8

About 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one

3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one (PubChem CID 157072474) has the molecular formula C23H20F4N8O2 and a molecular weight of 516.46 g/mol. Its IUPAC name is 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one
PubChem CID157072474
Molecular FormulaC23H20F4N8O2
Molecular Weight516.46 g/mol
Exact Mass516.16
IUPAC Name3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one
SMILESCc1c(CCC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C23H20F4N8O2/c1-12-13(4-6-15(36)19-31-20(37-34-19)22(8-9-22)23(25,26)27)3-5-14(17(12)24)18-28-11-29-21(32-18)30-16-7-10-35(2)33-16/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H,28,29,30,32,33)
InChIKeyACOZCCJFWFSCPR-UHFFFAOYSA-N
XLogP4.26
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one with MolForge

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Related Compounds

(R)-5-(tert-butyl)-N-(2-(2-((1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355857
N-((5R,8S)-8-fluoro-2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
CID 135356258
US10899753, Example 71
CID 146969351
US10899753, Example 49
CID 147691727
US10899753, Example 113
CID 147745673
US10899753, Example 90
CID 147888203
US10899753, Example 111
CID 148337998
US10899753, Example 18
CID 148610946
US10899753, Example 55
CID 148653080
US10899753, Example 13
CID 149050905
US10899753, Example 20
CID 149648186
US10899753, Example 17
CID 149699258

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one?
The IUPAC name of 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one (CID 157072474) is 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one.
What is the SMILES notation for 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one?
The canonical SMILES for 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one is Cc1c(CCC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.
What is the InChIKey of 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one?
The InChIKey is ACOZCCJFWFSCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N8O2/c1-12-13(4-6-15(36)19-31-20(37-34-19)22(8-9-22)23(25,26)27)3-5-14(17(12)24)18-28-11-29-21(32-18)30-16-7-10-35(2)33-16/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H,28,29,30,32,33).
What are the key properties of 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one?
3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one has a molecular weight of 516.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one is sourced from PubChem (CID 157072474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).