4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

C47H53F4N17O5 — CID 158190807

About 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 158190807) has the molecular formula C47H53F4N17O5 and a molecular weight of 1012.05 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
• PubChem CID: 158190807
• Molecular Formula: C47H53F4N17O5
• Molecular Weight: 1012.05 g/mol
• Exact Mass: 1011.44
• IUPAC Name: 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
• SMILES: CC(C)(C)c1noc(C(=O)O)n1.Cn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(CC(F)F)c3)n2)n1.Cn1ccc(Nc2ncnc(-c3ccc(CN)c(CC(F)F)c3)n2)n1
• InChI: InChI=1S/C24H26F2N8O2.C16H17F2N7.C7H10N2O3/c1-24(2,3)22-31-21(36-33-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(30-20)29-19-9-10-34(4)32-19;1-25-5-4-14(24-25)22-16-21-9-20-15(23-16)10-2-3-11(8-19)12(6-10)7-13(17)18;1-7(2,3)6-8-4(5(10)11)12-9-6/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,30,32);2-6,9,13H,7-8,19H2,1H3,(H,20,21,22,23,24);1-3H3,(H,10,11)
• InChIKey: FZSOZFKXQMSGLZ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 295.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.05
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 158190807) is 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

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

The canonical SMILES for 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is CC(C)(C)c1noc(C(=O)O)n1.Cn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(CC(F)F)c3)n2)n1.Cn1ccc(Nc2ncnc(-c3ccc(CN)c(CC(F)F)c3)n2)n1.

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

The InChIKey is FZSOZFKXQMSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O2.C16H17F2N7.C7H10N2O3/c1-24(2,3)22-31-21(36-33-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(30-20)29-19-9-10-34(4)32-19;1-25-5-4-14(24-25)22-16-21-9-20-15(23-16)10-2-3-11(8-19)12(6-10)7-13(17)18;1-7(2,3)6-8-4(5(10)11)12-9-6/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,30,32);2-6,9,13H,7-8,19H2,1H3,(H,20,21,22,23,24);1-3H3,(H,10,11).

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

4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 1012.05 g/mol, XLogP of 7.67, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(aminomethyl)-3-(2,2-difluoroethyl)phenyl]-N-(1-methylpyrazol-3-yl)-1,3,5-triazin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 158190807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).