(3S)-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]butan-1-one

C23H24ClFN8O2 — CID 157233072

IUPAC(3S)-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]butan-1-one
SMILESC[C@@H](CC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl
InChIInChI=1S/C23H24ClFN8O2/c1-12(8-16(34)20-30-21(35-32-20)23(2,3)4)14-6-7-15(18(25)17(14)24)19-26-11-27-22(31-19)29-13-9-28-33(5)10-13/h6-7,9-12H,8H2,1-5H3,(H,26,27,29,31)/t12-/m0/s1
InChIKeyBOIORJPJRUXXCX-LBPRGKRZSA-N
MW498.95 g/mol
LogP4.87
Rot. Bonds7

About (3S)-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]butan-1-one

(3S)-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]butan-1-one (PubChem CID 157233072) has the molecular formula C23H24ClFN8O2 and a molecular weight of 498.95 g/mol. Its IUPAC name is (3S)-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]butan-1-one.

Molecular Properties

Compound Name(3S)-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]butan-1-one
PubChem CID157233072
Molecular FormulaC23H24ClFN8O2
Molecular Weight498.95 g/mol
Exact Mass498.17
IUPAC Name(3S)-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]butan-1-one
SMILESC[C@@H](CC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl
InChIInChI=1S/C23H24ClFN8O2/c1-12(8-16(34)20-30-21(35-32-20)23(2,3)4)14-6-7-15(18(25)17(14)24)19-26-11-27-22(31-19)29-13-9-28-33(5)10-13/h6-7,9-12H,8H2,1-5H3,(H,26,27,29,31)/t12-/m0/s1
InChIKeyBOIORJPJRUXXCX-LBPRGKRZSA-N
XLogP4.87
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 150787568

Frequently Asked Questions

What is the IUPAC name of (3S)-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]butan-1-one?
The IUPAC name of (3S)-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]butan-1-one (CID 157233072) is (3S)-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]butan-1-one.
What is the SMILES notation for (3S)-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]butan-1-one?
The canonical SMILES for (3S)-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]butan-1-one is C[C@@H](CC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl.
What is the InChIKey of (3S)-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]butan-1-one?
The InChIKey is BOIORJPJRUXXCX-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24ClFN8O2/c1-12(8-16(34)20-30-21(35-32-20)23(2,3)4)14-6-7-15(18(25)17(14)24)19-26-11-27-22(31-19)29-13-9-28-33(5)10-13/h6-7,9-12H,8H2,1-5H3,(H,26,27,29,31)/t12-/m0/s1.
What are the key properties of (3S)-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]butan-1-one?
(3S)-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]butan-1-one has a molecular weight of 498.95 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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]butan-1-one is sourced from PubChem (CID 157233072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).