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

C22H23ClFN9O2 — CID 147105375

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

3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 147105375) has the molecular formula C22H23ClFN9O2 and a molecular weight of 499.94 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 147105375
• Molecular Formula: C22H23ClFN9O2
• Molecular Weight: 499.94 g/mol
• Exact Mass: 499.16
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1Cl
• InChI: InChI=1S/C22H23ClFN9O2/c1-11(27-18(34)19-30-20(32-35-19)22(2,3)4)12-6-7-13(16(24)15(12)23)17-25-10-26-21(29-17)28-14-8-9-33(5)31-14/h6-11H,1-5H3,(H,27,34)(H,25,26,28,29,31)/t11-/m1/s1
• InChIKey: BLLKKHYEUVTPSZ-LLVKDONJSA-N
• XLogP: 3.98
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.94
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 147105375) is 3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ncnc(Nc3ccn(C)n3)n2)c(F)c1Cl.

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

The InChIKey is BLLKKHYEUVTPSZ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H23ClFN9O2/c1-11(27-18(34)19-30-20(32-35-19)22(2,3)4)12-6-7-13(16(24)15(12)23)17-25-10-26-21(29-17)28-14-8-9-33(5)31-14/h6-11H,1-5H3,(H,27,34)(H,25,26,28,29,31)/t11-/m1/s1.

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

3-tert-butyl-N-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 499.94 g/mol, XLogP of 3.98, 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-[(1R)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 147105375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).