(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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

C51H51BrF11N13O3 — CID 157467794

About (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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

(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 157467794) has the molecular formula C51H51BrF11N13O3 and a molecular weight of 1182.94 g/mol. Its IUPAC name is (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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: (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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: 157467794
• Molecular Formula: C51H51BrF11N13O3
• Molecular Weight: 1182.94 g/mol
• Exact Mass: 1181.32
• IUPAC Name: (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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.C.OC(CC(F)(F)F)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
• InChI: InChI=1S/C33H29F7N8O2.C15H10BrF4N5O.3CH4/c34-23-4-8-26(27(35)15-23)31(50,19-48-20-43-44-45-48)33(39,40)30-10-3-22(17-42-30)21-1-5-24(6-2-21)46-11-13-47(14-12-46)25-7-9-28(41-18-25)29(49)16-32(36,37)38;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;;;/h1-10,15,17-18,20,29,49-50H,11-14,16,19H2;1-6,8,26H,7H2;3*1H4/t29?,31-;14-;;;/m00.../s1
• InChIKey: BURKOFJJUFGZIH-FBMAXHKOSA-N
• XLogP: 10.10
• TPSA: 193.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.94
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 157467794) is (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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.C.OC(CC(F)(F)F)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cn1.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.

What is the InChIKey of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 BURKOFJJUFGZIH-FBMAXHKOSA-N. The full InChI is InChI=1S/C33H29F7N8O2.C15H10BrF4N5O.3CH4/c34-23-4-8-26(27(35)15-23)31(50,19-48-20-43-44-45-48)33(39,40)30-10-3-22(17-42-30)21-1-5-24(6-2-21)46-11-13-47(14-12-46)25-7-9-28(41-18-25)29(49)16-32(36,37)38;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;;;/h1-10,15,17-18,20,29,49-50H,11-14,16,19H2;1-6,8,26H,7H2;3*1H4/t29?,31-;14-;;;/m00.../s1.

What are the key properties of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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?

(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 1182.94 g/mol, XLogP of 10.10, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-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 157467794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).