3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

C50H52BCl3F2N16O6 — CID 159906807

About 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine

3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (PubChem CID 159906807) has the molecular formula C50H52BCl3F2N16O6 and a molecular weight of 1128.24 g/mol. Its IUPAC name is 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• PubChem CID: 159906807
• Molecular Formula: C50H52BCl3F2N16O6
• Molecular Weight: 1128.24 g/mol
• Exact Mass: 1126.34
• IUPAC Name: 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
• SMILES: CC1(c2nc(C(=O)CCc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3Cl)no2)CC1.Cn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)cn1.Cn1cc(Nc2ncnc(Cl)n2)cn1
• InChI: InChI=1S/C22H20ClFN8O2.C21H25BClFN2O4.C7H7ClN6/c1-22(7-8-22)20-29-19(31-34-20)15(33)6-4-12-3-5-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(2)10-13;1-19(2)20(3,4)30-22(29-19)13-8-6-12(15(23)16(13)24)7-9-14(27)17-25-18(28-26-17)21(5)10-11-21;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h3,5,9-11H,4,6-8H2,1-2H3,(H,25,26,28,30);6,8H,7,9-11H2,1-5H3;2-4H,1H3,(H,9,10,12,13)
• InChIKey: NWRGRESUUBQUAX-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 267.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.24
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The IUPAC name of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine (CID 159906807) is 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine.

What is the SMILES notation for 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The canonical SMILES for 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is CC1(c2nc(C(=O)CCc3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c3Cl)no2)CC1.Cn1cc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C5(C)CC5)n4)c(Cl)c3F)n2)cn1.Cn1cc(Nc2ncnc(Cl)n2)cn1.

What is the InChIKey of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

The InChIKey is NWRGRESUUBQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8O2.C21H25BClFN2O4.C7H7ClN6/c1-22(7-8-22)20-29-19(31-34-20)15(33)6-4-12-3-5-14(17(24)16(12)23)18-25-11-26-21(30-18)28-13-9-27-32(2)10-13;1-19(2)20(3,4)30-22(29-19)13-8-6-12(15(23)16(13)24)7-9-14(27)17-25-18(28-26-17)21(5)10-11-21;1-14-3-5(2-11-14)12-7-10-4-9-6(8)13-7/h3,5,9-11H,4,6-8H2,1-2H3,(H,25,26,28,30);6,8H,7,9-11H2,1-5H3;2-4H,1H3,(H,9,10,12,13).

What are the key properties of 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine?

3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 1128.24 g/mol, XLogP of 9.09, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;3-[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-one;4-chloro-N-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 159906807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).