3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine

C28H19Br2F8N3O2 — CID 158245659

About 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine

3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine (PubChem CID 158245659) has the molecular formula C28H19Br2F8N3O2 and a molecular weight of 741.27 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine.

Molecular Properties

• Compound Name: 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine
• PubChem CID: 158245659
• Molecular Formula: C28H19Br2F8N3O2
• Molecular Weight: 741.27 g/mol
• Exact Mass: 738.97
• IUPAC Name: 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine
• SMILES: Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.NCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
• InChI: InChI=1S/C14H11BrF4N2O.C14H8BrF4NO/c15-8-1-4-12(21-6-8)14(18,19)13(22,7-20)10-3-2-9(16)5-11(10)17;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17/h1-6,22H,7,20H2;1-6H,7H2
• InChIKey: GGBWNPJPBXRPQG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.27
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine?

The IUPAC name of 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine (CID 158245659) is 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine.

What is the SMILES notation for 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine?

The canonical SMILES for 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine is Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.NCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.

What is the InChIKey of 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine?

The InChIKey is GGBWNPJPBXRPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4N2O.C14H8BrF4NO/c15-8-1-4-12(21-6-8)14(18,19)13(22,7-20)10-3-2-9(16)5-11(10)17;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17/h1-6,22H,7,20H2;1-6H,7H2.

What are the key properties of 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine?

3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine has a molecular weight of 741.27 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine is sourced from PubChem (CID 158245659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).