4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid

C45H41F8N17O5 — CID 157322761

About 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid

4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 157322761) has the molecular formula C45H41F8N17O5 and a molecular weight of 1051.92 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid
• PubChem CID: 157322761
• Molecular Formula: C45H41F8N17O5
• Molecular Weight: 1051.92 g/mol
• Exact Mass: 1051.33
• IUPAC Name: 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid
• SMILES: Cc1c(CCC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.Cc1c(CN)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.O=C(O)c1noc(C2(C(F)(F)F)CC2)n1
• InChI: InChI=1S/C23H20F4N8O2.C15H16FN7.C7H5F3N2O3/c1-12-13(4-6-15(36)19-31-20(37-34-19)22(8-9-22)23(25,26)27)3-5-14(17(12)24)18-28-11-29-21(32-18)30-16-7-10-35(2)33-16;1-9-10(7-17)3-4-11(13(9)16)14-18-8-19-15(21-14)20-12-5-6-23(2)22-12;8-7(9,10)6(1-2-6)5-11-3(4(13)14)12-15-5/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H,28,29,30,32,33);3-6,8H,7,17H2,1-2H3,(H,18,19,20,21,22);1-2H2,(H,13,14)
• InChIKey: BEJCFKDLXONILC-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 295.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.92
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?

The IUPAC name of 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 157322761) is 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid.

What is the SMILES notation for 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?

The canonical SMILES for 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid is Cc1c(CCC(=O)c2noc(C3(C(F)(F)F)CC3)n2)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.Cc1c(CN)ccc(-c2ncnc(Nc3ccn(C)n3)n2)c1F.O=C(O)c1noc(C2(C(F)(F)F)CC2)n1.

What is the InChIKey of 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?

The InChIKey is BEJCFKDLXONILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N8O2.C15H16FN7.C7H5F3N2O3/c1-12-13(4-6-15(36)19-31-20(37-34-19)22(8-9-22)23(25,26)27)3-5-14(17(12)24)18-28-11-29-21(32-18)30-16-7-10-35(2)33-16;1-9-10(7-17)3-4-11(13(9)16)14-18-8-19-15(21-14)20-12-5-6-23(2)22-12;8-7(9,10)6(1-2-6)5-11-3(4(13)14)12-15-5/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H,28,29,30,32,33);3-6,8H,7,17H2,1-2H3,(H,18,19,20,21,22);1-2H2,(H,13,14).

What are the key properties of 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid?

4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 1051.92 g/mol, XLogP of 7.54, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)-2-fluoro-3-methylphenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]propan-1-one;5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 157322761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).