(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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane

C49H42BrF8N13O2 — CID 157188717

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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane

(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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane (PubChem CID 157188717) has the molecular formula C49H42BrF8N13O2 and a molecular weight of 1076.85 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]phenyl]methyl]piperazin-1-yl]benzonitrile;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;4-[4-[[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile;methane
• PubChem CID: 157188717
• Molecular Formula: C49H42BrF8N13O2
• Molecular Weight: 1076.85 g/mol
• Exact Mass: 1075.26
• 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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane
• SMILES: C.N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1.O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
• InChI: InChI=1S/C33H28F4N8O.C15H10BrF4N5O.CH4/c34-27-8-11-29(30(35)17-27)32(46,21-45-22-40-41-42-45)33(36,37)31-12-7-26(19-39-31)25-5-1-24(2-6-25)20-43-13-15-44(16-14-43)28-9-3-23(18-38)4-10-28;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;/h1-12,17,19,22,46H,13-16,20-21H2;1-6,8,26H,7H2;1H4/t32-;14-;/m00./s1
• InChIKey: APLAIOJNOOSNKM-LBOGGNJRSA-N
• XLogP: 8.31
• TPSA: 183.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.85
LogP ≤ 5	8.31
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]phenyl]methyl]piperazin-1-yl]benzonitrile;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;4-[4-[[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile;methane (CID 157188717) 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]phenyl]methyl]piperazin-1-yl]benzonitrile;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;4-[4-[[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile;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;4-[4-[[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]methyl]piperazin-1-yl]benzonitrile;methane is C.N#Cc1ccc(N2CCN(Cc3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane?

The InChIKey is APLAIOJNOOSNKM-LBOGGNJRSA-N. The full InChI is InChI=1S/C33H28F4N8O.C15H10BrF4N5O.CH4/c34-27-8-11-29(30(35)17-27)32(46,21-45-22-40-41-42-45)33(36,37)31-12-7-26(19-39-31)25-5-1-24(2-6-25)20-43-13-15-44(16-14-43)28-9-3-23(18-38)4-10-28;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;/h1-12,17,19,22,46H,13-16,20-21H2;1-6,8,26H,7H2;1H4/t32-;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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane?

(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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane has a molecular weight of 1076.85 g/mol, XLogP of 8.31, 14 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]phenyl]methyl]piperazin-1-yl]benzonitrile;methane is sourced from PubChem (CID 157188717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).