(3S)-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]butan-1-one

C24H25F3N8O2 — CID 161127896

IUPAC(3S)-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]butan-1-one
SMILESC[C@@H](CC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1C(F)F
InChIInChI=1S/C24H25F3N8O2/c1-12(10-15(36)21-32-22(34-37-21)24(2,3)4)13-6-7-14(18(25)17(13)19(26)27)20-28-11-29-23(31-20)30-16-8-9-35(5)33-16/h6-9,11-12,19H,10H2,1-5H3,(H,28,29,30,31,33)/t12-/m0/s1
InChIKeyJLRKSWQDCMGPAT-LBPRGKRZSA-N
MW514.51 g/mol
LogP5.15
Rot. Bonds8

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

(3S)-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]butan-1-one (PubChem CID 161127896) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is (3S)-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]butan-1-one.

Molecular Properties

Compound Name(3S)-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]butan-1-one
PubChem CID161127896
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name(3S)-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]butan-1-one
SMILESC[C@@H](CC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1C(F)F
InChIInChI=1S/C24H25F3N8O2/c1-12(10-15(36)21-32-22(34-37-21)24(2,3)4)13-6-7-14(18(25)17(13)19(26)27)20-28-11-29-23(31-20)30-16-8-9-35(5)33-16/h6-9,11-12,19H,10H2,1-5H3,(H,28,29,30,31,33)/t12-/m0/s1
InChIKeyJLRKSWQDCMGPAT-LBPRGKRZSA-N
XLogP5.15
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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US10899753, Example 45
CID 150111854

Frequently Asked Questions

What is the IUPAC name of (3S)-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]butan-1-one?
The IUPAC name of (3S)-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]butan-1-one (CID 161127896) is (3S)-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]butan-1-one.
What is the SMILES notation for (3S)-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]butan-1-one?
The canonical SMILES for (3S)-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]butan-1-one is C[C@@H](CC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1C(F)F.
What is the InChIKey of (3S)-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]butan-1-one?
The InChIKey is JLRKSWQDCMGPAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-12(10-15(36)21-32-22(34-37-21)24(2,3)4)13-6-7-14(18(25)17(13)19(26)27)20-28-11-29-23(31-20)30-16-8-9-35(5)33-16/h6-9,11-12,19H,10H2,1-5H3,(H,28,29,30,31,33)/t12-/m0/s1.
What are the key properties of (3S)-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]butan-1-one?
(3S)-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]butan-1-one has a molecular weight of 514.51 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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]butan-1-one is sourced from PubChem (CID 161127896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).