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

C23H25FN8O2 — CID 162000594

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C23H25FN8O2/c1-13-14(7-9-16(33)20-29-21(31-34-20)23(2,3)4)6-8-15(18(13)24)19-25-12-26-22(28-19)27-17-10-11-32(5)30-17/h6,8,10-12H,7,9H2,1-5H3,(H,25,26,27,28,30)
InChIKeyAMQOOZBIKCPYPX-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.96
Rot. Bonds7

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

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 162000594) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID162000594
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F
InChIInChI=1S/C23H25FN8O2/c1-13-14(7-9-16(33)20-29-21(31-34-20)23(2,3)4)6-8-15(18(13)24)19-25-12-26-22(28-19)27-17-10-11-32(5)30-17/h6,8,10-12H,7,9H2,1-5H3,(H,25,26,27,28,30)
InChIKeyAMQOOZBIKCPYPX-UHFFFAOYSA-N
XLogP3.96
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 150066188
US10899753, Example 45
CID 150111854

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 162000594) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cc1c(CCC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is AMQOOZBIKCPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-13-14(7-9-16(33)20-29-21(31-34-20)23(2,3)4)6-8-15(18(13)24)19-25-12-26-22(28-19)27-17-10-11-32(5)30-17/h6,8,10-12H,7,9H2,1-5H3,(H,25,26,27,28,30).
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 464.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 162000594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).