5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C22H24FN9O2 — CID 149050905

IUPAC5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C22H24FN9O2/c1-12-13(8-24-19(33)18-29-20(34-31-18)22(2,3)4)6-7-15(16(12)23)17-25-11-26-21(30-17)28-14-9-27-32(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,24,33)(H,25,26,28,30)
InChIKeyQJUNOZYRVGRMDK-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.07
Rot. Bonds6

About 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 149050905) has the molecular formula C22H24FN9O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID149050905
Molecular FormulaC22H24FN9O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C22H24FN9O2/c1-12-13(8-24-19(33)18-29-20(34-31-18)22(2,3)4)6-7-15(16(12)23)17-25-11-26-21(30-17)28-14-9-27-32(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,24,33)(H,25,26,28,30)
InChIKeyQJUNOZYRVGRMDK-UHFFFAOYSA-N
XLogP3.07
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 149050905) is 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1c(CNC(=O)c2noc(C(C)(C)C)n2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is QJUNOZYRVGRMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O2/c1-12-13(8-24-19(33)18-29-20(34-31-18)22(2,3)4)6-7-15(16(12)23)17-25-11-26-21(30-17)28-14-9-27-32(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,24,33)(H,25,26,28,30).
What are the key properties of 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 149050905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).