(2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane

C48H41BrF11N13O2S — CID 157214752

About (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane

(2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane (PubChem CID 157214752) has the molecular formula C48H41BrF11N13O2S and a molecular weight of 1152.89 g/mol. Its IUPAC name is (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane.

Molecular Properties

• Compound Name: (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane
• PubChem CID: 157214752
• Molecular Formula: C48H41BrF11N13O2S
• Molecular Weight: 1152.89 g/mol
• Exact Mass: 1151.22
• IUPAC Name: (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane
• SMILES: NC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(F)(F)F.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.S
• InChI: InChI=1S/C33H29F7N8O.C15H10BrF4N5O.H2S/c34-24-6-11-27(28(35)17-24)31(49,19-48-20-43-44-45-48)32(36,37)29-12-5-23(18-42-29)21-1-7-25(8-2-21)46-13-15-47(16-14-46)26-9-3-22(4-10-26)30(41)33(38,39)40;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;/h1-12,17-18,20,30,49H,13-16,19,41H2;1-6,8,26H,7H2;1H2/t30?,31-;14-;/m00./s1
• InChIKey: ASHBQFYGWDURDF-CSTWPRQUSA-N
• XLogP: 8.48
• TPSA: 185.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.89
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane?

The IUPAC name of (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane (CID 157214752) is (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane.

What is the SMILES notation for (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane?

The canonical SMILES for (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane is NC(c1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(F)(F)F.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.S.

What is the InChIKey of (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane?

The InChIKey is ASHBQFYGWDURDF-CSTWPRQUSA-N. The full InChI is InChI=1S/C33H29F7N8O.C15H10BrF4N5O.H2S/c34-24-6-11-27(28(35)17-24)31(49,19-48-20-43-44-45-48)32(36,37)29-12-5-23(18-42-29)21-1-7-25(8-2-21)46-13-15-47(16-14-46)26-9-3-22(4-10-26)30(41)33(38,39)40;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;/h1-12,17-18,20,30,49H,13-16,19,41H2;1-6,8,26H,7H2;1H2/t30?,31-;14-;/m00./s1.

What are the key properties of (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane?

(2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane has a molecular weight of 1152.89 g/mol, XLogP of 8.48, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-[4-[4-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;sulfane is sourced from PubChem (CID 157214752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).