4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride

C45H49Cl4F2N17O4 — CID 157233071

About 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride

4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride (PubChem CID 157233071) has the molecular formula C45H49Cl4F2N17O4 and a molecular weight of 1071.81 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride
• PubChem CID: 157233071
• Molecular Formula: C45H49Cl4F2N17O4
• Molecular Weight: 1071.81 g/mol
• Exact Mass: 1069.29
• IUPAC Name: 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride
• SMILES: CC(C)(C)c1nc(C(=O)Cl)no1.C[C@@H](CC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl.C[C@@H](N)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl.Cl
• InChI: InChI=1S/C23H24ClFN8O2.C15H15ClFN7.C7H9ClN2O2.ClH/c1-12(8-16(34)20-30-21(35-32-20)23(2,3)4)14-6-7-15(18(25)17(14)24)19-26-11-27-22(31-19)29-13-9-28-33(5)10-13;1-8(18)10-3-4-11(13(17)12(10)16)14-19-7-20-15(23-14)22-9-5-21-24(2)6-9;1-7(2,3)6-9-5(4(8)11)10-12-6;/h6-7,9-12H,8H2,1-5H3,(H,26,27,29,31);3-8H,18H2,1-2H3,(H,19,20,22,23);1-3H3;1H/t12-;8-;;/m01../s1
• InChIKey: ZEAUJZZXOASFOG-HMOWWTMKSA-N
• XLogP: 9.86
• TPSA: 275.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.81
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

The IUPAC name of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride (CID 157233071) is 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride.

What is the SMILES notation for 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

The canonical SMILES for 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride is CC(C)(C)c1nc(C(=O)Cl)no1.C[C@@H](CC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl.C[C@@H](N)c1ccc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)c1Cl.Cl.

What is the InChIKey of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

The InChIKey is ZEAUJZZXOASFOG-HMOWWTMKSA-N. The full InChI is InChI=1S/C23H24ClFN8O2.C15H15ClFN7.C7H9ClN2O2.ClH/c1-12(8-16(34)20-30-21(35-32-20)23(2,3)4)14-6-7-15(18(25)17(14)24)19-26-11-27-22(31-19)29-13-9-28-33(5)10-13;1-8(18)10-3-4-11(13(17)12(10)16)14-19-7-20-15(23-14)22-9-5-21-24(2)6-9;1-7(2,3)6-9-5(4(8)11)10-12-6;/h6-7,9-12H,8H2,1-5H3,(H,26,27,29,31);3-8H,18H2,1-2H3,(H,19,20,22,23);1-3H3;1H/t12-;8-;;/m01../s1.

What are the key properties of 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride?

4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride has a molecular weight of 1071.81 g/mol, XLogP of 9.86, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R)-1-aminoethyl]-3-chloro-2-fluorophenyl]-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carbonyl chloride;(3S)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 157233071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).