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

C24H27FN8O2 — CID 158846220

IUPAC(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
SMILESCc1c([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C24H27FN8O2/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(19(25)14(15)2)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31)/t13-/m0/s1
InChIKeyOVLARHCRQQZQFY-ZDUSSCGKSA-N
MW478.53 g/mol
LogP4.52
Rot. Bonds7

About (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-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-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (PubChem CID 158846220) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-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-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
PubChem CID158846220
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one
SMILESCc1c([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C24H27FN8O2/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(19(25)14(15)2)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31)/t13-/m0/s1
InChIKeyOVLARHCRQQZQFY-ZDUSSCGKSA-N
XLogP4.52
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

5-(tert-butyl)-N-(2-(2-((1-methyl-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 135355838
5-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135356032
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-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-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one (CID 158846220) is (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-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-[3-fluoro-2-methyl-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-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one is Cc1c([C@@H](C)CC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.
What is the InChIKey of (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one?
The InChIKey is OVLARHCRQQZQFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-13(11-17(34)21-29-22(35-32-21)24(3,4)5)15-7-8-16(19(25)14(15)2)20-26-12-27-23(30-20)28-18-9-10-33(6)31-18/h7-10,12-13H,11H2,1-6H3,(H,26,27,28,30,31)/t13-/m0/s1.
What are the key properties of (3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[3-fluoro-2-methyl-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-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one has a molecular weight of 478.53 g/mol, XLogP of 4.52, 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-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one is sourced from PubChem (CID 158846220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).