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

C23H24ClFN8O2 — CID 157121240

IUPAC(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-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(Nc3ccn(C)n3)n2)c(F)c1Cl
InChIInChI=1S/C23H24ClFN8O2/c1-12(10-15(34)20-29-21(35-32-20)23(2,3)4)13-6-7-14(18(25)17(13)24)19-26-11-27-22(30-19)28-16-8-9-33(5)31-16/h6-9,11-12H,10H2,1-5H3,(H,26,27,28,30,31)/t12-/m0/s1
InChIKeyAHZOXSDWFGZHSA-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-3-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-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (PubChem CID 157121240) 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-3-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-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
PubChem CID157121240
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-3-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(Nc3ccn(C)n3)n2)c(F)c1Cl
InChIInChI=1S/C23H24ClFN8O2/c1-12(10-15(34)20-29-21(35-32-20)23(2,3)4)13-6-7-14(18(25)17(13)24)19-26-11-27-22(30-19)28-16-8-9-33(5)31-16/h6-9,11-12H,10H2,1-5H3,(H,26,27,28,30,31)/t12-/m0/s1
InChIKeyAHZOXSDWFGZHSA-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 149850814
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CID 150038627
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US10899753, Example 22
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-3-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-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (CID 157121240) is (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-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-3-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-3-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(Nc3ccn(C)n3)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-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one?
The InChIKey is AHZOXSDWFGZHSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H24ClFN8O2/c1-12(10-15(34)20-29-21(35-32-20)23(2,3)4)13-6-7-14(18(25)17(13)24)19-26-11-27-22(30-19)28-16-8-9-33(5)31-16/h6-9,11-12H,10H2,1-5H3,(H,26,27,28,30,31)/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-3-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-3-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-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one is sourced from PubChem (CID 157121240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).