(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile

C47H35BrF9N13O2 — CID 158032230

About (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile

(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile (PubChem CID 158032230) has the molecular formula C47H35BrF9N13O2 and a molecular weight of 1064.77 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;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile
• PubChem CID: 158032230
• Molecular Formula: C47H35BrF9N13O2
• Molecular Weight: 1064.77 g/mol
• Exact Mass: 1063.21
• IUPAC Name: (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile
• SMILES: N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3F)CC2)cc1.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
• InChI: InChI=1S/C32H25F5N8O.C15H10BrF4N5O/c33-24-5-8-26(27(34)16-24)31(46,19-45-20-40-41-42-45)32(36,37)30-10-4-23(18-39-30)22-3-9-29(28(35)15-22)44-13-11-43(12-14-44)25-6-1-21(17-38)2-7-25;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/h1-10,15-16,18,20,46H,11-14,19H2;1-6,8,26H,7H2/t31-;14-/m00/s1
• InChIKey: FHHXHGUFGSSKBG-AXVDLNSFSA-N
• XLogP: 7.82
• TPSA: 183.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.77
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile?

The IUPAC name of (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile (CID 158032230) is (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile.

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;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for (2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3F)CC2)cc1.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;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile?

The InChIKey is FHHXHGUFGSSKBG-AXVDLNSFSA-N. The full InChI is InChI=1S/C32H25F5N8O.C15H10BrF4N5O/c33-24-5-8-26(27(34)16-24)31(46,19-45-20-40-41-42-45)32(36,37)30-10-4-23(18-39-30)22-3-9-29(28(35)15-22)44-13-11-43(12-14-44)25-6-1-21(17-38)2-7-25;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/h1-10,15-16,18,20,46H,11-14,19H2;1-6,8,26H,7H2/t31-;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;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile?

(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile has a molecular weight of 1064.77 g/mol, XLogP of 7.82, 13 rotatable bonds, 2 hydrogen bond donors, and 15 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;4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]-2-fluorophenyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 158032230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).