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

C22H22F3N9O2 — CID 148610946

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

3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 148610946) has the molecular formula C22H22F3N9O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 148610946
• Molecular Formula: C22H22F3N9O2
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.18
• IUPAC Name: 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cn1cc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)n2)cn1
• InChI: InChI=1S/C22H22F3N9O2/c1-21(2,3)19-32-18(36-33-19)17(35)26-8-13-6-5-12(7-15(13)22(23,24)25)16-27-11-28-20(31-16)30-14-9-29-34(4)10-14/h5-7,9-11H,8H2,1-4H3,(H,26,35)(H,27,28,30,31)
• InChIKey: NEJBOYJAHAFZNS-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 148610946) is 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cn1cc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(C(F)(F)F)c3)n2)cn1.

What is the InChIKey of 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is NEJBOYJAHAFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N9O2/c1-21(2,3)19-32-18(36-33-19)17(35)26-8-13-6-5-12(7-15(13)22(23,24)25)16-27-11-28-20(31-16)30-14-9-29-34(4)10-14/h5-7,9-11H,8H2,1-4H3,(H,26,35)(H,27,28,30,31).

What are the key properties of 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 148610946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).