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

C22H22ClFN8O2 — CID 159201049

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C(C)(C)C)n4)c(Cl)c3F)n2)cn1
InChIInChI=1S/C22H22ClFN8O2/c1-22(2,3)20-29-19(31-34-20)15(33)8-6-12-5-7-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(4)10-13/h5,7,9-11H,6,8H2,1-4H3,(H,25,26,28,30)
InChIKeyKPHIBKHEFLSVQH-UHFFFAOYSA-N
MW484.92 g/mol
LogP4.30
Rot. Bonds7

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

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 159201049) has the molecular formula C22H22ClFN8O2 and a molecular weight of 484.92 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID159201049
Molecular FormulaC22H22ClFN8O2
Molecular Weight484.92 g/mol
Exact Mass484.15
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C(C)(C)C)n4)c(Cl)c3F)n2)cn1
InChIInChI=1S/C22H22ClFN8O2/c1-22(2,3)20-29-19(31-34-20)15(33)8-6-12-5-7-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(4)10-13/h5,7,9-11H,6,8H2,1-4H3,(H,25,26,28,30)
InChIKeyKPHIBKHEFLSVQH-UHFFFAOYSA-N
XLogP4.30
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 159201049) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C(C)(C)C)n4)c(Cl)c3F)n2)cn1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is KPHIBKHEFLSVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8O2/c1-22(2,3)20-29-19(31-34-20)15(33)8-6-12-5-7-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(4)10-13/h5,7,9-11H,6,8H2,1-4H3,(H,25,26,28,30).
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 484.92 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 159201049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).