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

C22H23ClFN9O2 — CID 150942384

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

5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 150942384) has the molecular formula C22H23ClFN9O2 and a molecular weight of 499.94 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 150942384
• Molecular Formula: C22H23ClFN9O2
• Molecular Weight: 499.94 g/mol
• Exact Mass: 499.16
• IUPAC Name: 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: C[C@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl
• InChI: InChI=1S/C22H23ClFN9O2/c1-11(28-19(34)18-30-20(35-32-18)22(2,3)4)13-6-7-14(16(24)15(13)23)17-25-10-26-21(31-17)29-12-8-27-33(5)9-12/h6-11H,1-5H3,(H,28,34)(H,25,26,29,31)/t11-/m0/s1
• InChIKey: LIICPJCVDANXNK-NSHDSACASA-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 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 150942384) is 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is C[C@H](NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl.

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

The InChIKey is LIICPJCVDANXNK-NSHDSACASA-N. The full InChI is InChI=1S/C22H23ClFN9O2/c1-11(28-19(34)18-30-20(35-32-18)22(2,3)4)13-6-7-14(16(24)15(13)23)17-25-10-26-21(31-17)29-12-8-27-33(5)9-12/h6-11H,1-5H3,(H,28,34)(H,25,26,29,31)/t11-/m0/s1.

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

5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-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 5-tert-butyl-N-[(1S)-1-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 150942384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).