1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane

C₅₀H₄₉BrF₉N₁₃O₃ — CID 157422628

About 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane

1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane (PubChem CID 157422628) has the molecular formula C₅₀H₄₉BrF₉N₁₃O₃ and a molecular weight of 1130.92 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane.

Molecular Properties

• Compound Name: 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane
• PubChem CID: 157422628
• Molecular Formula: C₅₀H₄₉BrF₉N₁₃O₃
• Molecular Weight: 1130.92 g/mol
• Exact Mass: 1129.31
• IUPAC Name: 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane
• SMILES: C.C.OC(CC(F)(F)F)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccccc5F)nc4)cc3)CC2)cn1.OC(Cn1cnnn1)(c1ccccc1F)C(F)(F)c1ccc(Br)cn1
• InChI: InChI=1S/C33H30F6N8O2.C15H11BrF3N5O.2CH4/c34-27-4-2-1-3-26(27)31(49,20-47-21-42-43-44-47)33(38,39)30-12-7-23(18-41-30)22-5-8-24(9-6-22)45-13-15-46(16-14-45)25-10-11-28(40-19-25)29(48)17-32(35,36)37;16-10-5-6-13(20-7-10)15(18,19)14(25,8-24-9-21-22-23-24)11-3-1-2-4-12(11)17;;/h1-12,18-19,21,29,48-49H,13-17,20H2;1-7,9,25H,8H2;2*1H4
• InChIKey: BPOXXXZQTPLJLS-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 193.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.92
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane?

The IUPAC name of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane (CID 157422628) is 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane.

What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane?

The canonical SMILES for 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane is C.C.OC(CC(F)(F)F)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccccc5F)nc4)cc3)CC2)cn1.OC(Cn1cnnn1)(c1ccccc1F)C(F)(F)c1ccc(Br)cn1.

What is the InChIKey of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane?

The InChIKey is BPOXXXZQTPLJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N8O2.C15H11BrF3N5O.2CH4/c34-27-4-2-1-3-26(27)31(49,20-47-21-42-43-44-47)33(38,39)30-12-7-23(18-41-30)22-5-8-24(9-6-22)45-13-15-46(16-14-45)25-10-11-28(40-19-25)29(48)17-32(35,36)37;16-10-5-6-13(20-7-10)15(18,19)14(25,8-24-9-21-22-23-24)11-3-1-2-4-12(11)17;;/h1-12,18-19,21,29,48-49H,13-17,20H2;1-7,9,25H,8H2;2*1H4.

What are the key properties of 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane?

1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane has a molecular weight of 1130.92 g/mol, XLogP of 9.18, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-pyridinyl)-1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)propan-2-ol;1,1-difluoro-2-(2-fluorophenyl)-3-(tetrazol-1-yl)-1-[5-[4-[4-[6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol;methane is sourced from PubChem (CID 157422628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157422628 — identifiers, structure, computed properties (public domain)

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