4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid

C39H45BClF3N4O7 — CID 123462785

About 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid

4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (PubChem CID 123462785) has the molecular formula C39H45BClF3N4O7 and a molecular weight of 785.07 g/mol. Its IUPAC name is 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
• PubChem CID: 123462785
• Molecular Formula: C39H45BClF3N4O7
• Molecular Weight: 785.07 g/mol
• Exact Mass: 784.30
• IUPAC Name: 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)O.Cc1cccc(-c2ccc([C@@H](Oc3cc(Cl)nc(N)n3)C(F)(F)F)cc2)c1
• InChI: InChI=1S/C20H30BNO6.C19H15ClF3N3O/c1-18(2,3)26-17(25)22-15(16(23)24)12-13-8-10-14(11-9-13)21-27-19(4,5)20(6,7)28-21;1-11-3-2-4-14(9-11)12-5-7-13(8-6-12)17(19(21,22)23)27-16-10-15(20)25-18(24)26-16/h8-11,15H,12H2,1-7H3,(H,22,25)(H,23,24);2-10,17H,1H3,(H2,24,25,26)/t15-;17-/m01/s1
• InChIKey: UQWRLXSBQNQWJB-GAGFFOFPSA-N
• XLogP: 7.88
• TPSA: 155.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.07
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?

The IUPAC name of 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid (CID 123462785) is 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid.

What is the SMILES notation for 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?

The canonical SMILES for 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)O.Cc1cccc(-c2ccc([C@@H](Oc3cc(Cl)nc(N)n3)C(F)(F)F)cc2)c1.

What is the InChIKey of 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?

The InChIKey is UQWRLXSBQNQWJB-GAGFFOFPSA-N. The full InChI is InChI=1S/C20H30BNO6.C19H15ClF3N3O/c1-18(2,3)26-17(25)22-15(16(23)24)12-13-8-10-14(11-9-13)21-27-19(4,5)20(6,7)28-21;1-11-3-2-4-14(9-11)12-5-7-13(8-6-12)17(19(21,22)23)27-16-10-15(20)25-18(24)26-16/h8-11,15H,12H2,1-7H3,(H,22,25)(H,23,24);2-10,17H,1H3,(H2,24,25,26)/t15-;17-/m01/s1.

What are the key properties of 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid?

4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid has a molecular weight of 785.07 g/mol, XLogP of 7.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 123462785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).