1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

C44H59BF9IN8O4 — CID 158231779

About 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 158231779) has the molecular formula C44H59BF9IN8O4 and a molecular weight of 1073.71 g/mol. Its IUPAC name is 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 158231779
• Molecular Formula: C44H59BF9IN8O4
• Molecular Weight: 1073.71 g/mol
• Exact Mass: 1073.37
• IUPAC Name: 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
• SMILES: C.CC(C)C(O)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(F)(C1)C2.CC(C)C(O)c1nc(I)cn1C12CC(F)(C1)C2.CC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.[2H]CF
• InChI: InChI=1S/C18H20F4N4O.C12H16BF3N2O2.C12H16FIN2O.CH3F.CH4/c1-9(2)13(27)15-25-12(5-26(15)17-6-16(19,7-17)8-17)10-3-11(18(20,21)22)14(23)24-4-10;1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;1-7(2)9(17)10-15-8(14)3-16(10)12-4-11(13,5-12)6-12;1-2;/h3-5,9,13,27H,6-8H2,1-2H3,(H2,23,24);5-6H,1-4H3,(H2,17,18);3,7,9,17H,4-6H2,1-2H3;1H3;1H4/i;;;1D
• InChIKey: GELQGIRASXPECZ-JLMMQWLNSA-N
• XLogP: 9.82
• TPSA: 172.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.71
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 158231779) is 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is C.CC(C)C(O)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(F)(C1)C2.CC(C)C(O)c1nc(I)cn1C12CC(F)(C1)C2.CC1(C)OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.[2H]CF.

What is the InChIKey of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is GELQGIRASXPECZ-JLMMQWLNSA-N. The full InChI is InChI=1S/C18H20F4N4O.C12H16BF3N2O2.C12H16FIN2O.CH3F.CH4/c1-9(2)13(27)15-25-12(5-26(15)17-6-16(19,7-17)8-17)10-3-11(18(20,21)22)14(23)24-4-10;1-10(2)11(3,4)20-13(19-10)7-5-8(12(14,15)16)9(17)18-6-7;1-7(2)9(17)10-15-8(14)3-16(10)12-4-11(13,5-12)6-12;1-2;/h3-5,9,13,27H,6-8H2,1-2H3,(H2,23,24);5-6H,1-4H3,(H2,17,18);3,7,9,17H,4-6H2,1-2H3;1H3;1H4/i;;;1D;.

What are the key properties of 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?

1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1073.71 g/mol, XLogP of 9.82, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methylpropan-1-ol;deuterio(fluoro)methane;1-[1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-4-iodoimidazol-2-yl]-2-methylpropan-1-ol;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158231779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).