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

C21H21ClFN9O2 — CID 150787568

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

3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 150787568) has the molecular formula C21H21ClFN9O2 and a molecular weight of 485.91 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 150787568
• Molecular Formula: C21H21ClFN9O2
• Molecular Weight: 485.91 g/mol
• Exact Mass: 485.15
• IUPAC Name: 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3F)n2)n1
• InChI: InChI=1S/C21H21ClFN9O2/c1-21(2,3)19-29-18(34-31-19)17(33)24-9-11-5-6-12(15(23)14(11)22)16-25-10-26-20(28-16)27-13-7-8-32(4)30-13/h5-8,10H,9H2,1-4H3,(H,24,33)(H,25,26,27,28,30)
• InChIKey: KDEFSYQFUXPECQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.91
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 150787568) is 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3F)n2)n1.

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

The InChIKey is KDEFSYQFUXPECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN9O2/c1-21(2,3)19-29-18(34-31-19)17(33)24-9-11-5-6-12(15(23)14(11)22)16-25-10-26-20(28-16)27-13-7-8-32(4)30-13/h5-8,10H,9H2,1-4H3,(H,24,33)(H,25,26,27,28,30).

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

3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 485.91 g/mol, XLogP of 3.42, 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-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 150787568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).