1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol

C36H34F4N6O3 — CID 86567944

IUPAC1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1)CC(C)(C)O
InChIInChI=1S/C36H34F4N6O3/c1-34(2,47)22-45(3)20-27-6-8-28(9-7-27)21-49-30-14-10-25(11-15-30)4-5-26-12-17-33(41-19-26)36(39,40)35(48,23-46-24-42-43-44-46)31-16-13-29(37)18-32(31)38/h6-19,24,47-48H,20-23H2,1-3H3
InChIKeyMXCWFCYYEIDHPU-UHFFFAOYSA-N
MW674.70 g/mol
LogP5.21
Rot. Bonds12

About 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol

1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol (PubChem CID 86567944) has the molecular formula C36H34F4N6O3 and a molecular weight of 674.70 g/mol. Its IUPAC name is 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol
PubChem CID86567944
Molecular FormulaC36H34F4N6O3
Molecular Weight674.70 g/mol
Exact Mass674.26
IUPAC Name1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCN(Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1)CC(C)(C)O
InChIInChI=1S/C36H34F4N6O3/c1-34(2,47)22-45(3)20-27-6-8-28(9-7-27)21-49-30-14-10-25(11-15-30)4-5-26-12-17-33(41-19-26)36(39,40)35(48,23-46-24-42-43-44-46)31-16-13-29(37)18-32(31)38/h6-19,24,47-48H,20-23H2,1-3H3
InChIKeyMXCWFCYYEIDHPU-UHFFFAOYSA-N
XLogP5.21
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol (CID 86567944) is 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol is CN(Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1)CC(C)(C)O.
What is the InChIKey of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol?
The InChIKey is MXCWFCYYEIDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F4N6O3/c1-34(2,47)22-45(3)20-27-6-8-28(9-7-27)21-49-30-14-10-25(11-15-30)4-5-26-12-17-33(41-19-26)36(39,40)35(48,23-46-24-42-43-44-46)31-16-13-29(37)18-32(31)38/h6-19,24,47-48H,20-23H2,1-3H3.
What are the key properties of 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol?
1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 674.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 86567944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).