[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid

C39H43BrF2NO4PS — CID 70009292

IUPAC[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)c(C(C)(C)C)c2C(C)(C)C)C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C39H43BrF2NO4PS/c1-36(2,3)33-27(15-20-32(34(33)37(4,5)6)39(41,42)48(45,46)47)23-38(29-16-18-31(49-7)19-17-29,21-11-14-26-12-9-8-10-13-26)35(44)28-22-30(40)25-43-24-28/h8-20,22,24-25H,21,23H2,1-7H3,(H2,45,46,47)
InChIKeyAAPVPQBWVUMXAQ-UHFFFAOYSA-N
MW770.72 g/mol
LogP10.85
Rot. Bonds11

About [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid

[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid (PubChem CID 70009292) has the molecular formula C39H43BrF2NO4PS and a molecular weight of 770.72 g/mol. Its IUPAC name is [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid
PubChem CID70009292
Molecular FormulaC39H43BrF2NO4PS
Molecular Weight770.72 g/mol
Exact Mass769.18
IUPAC Name[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid
SMILESCSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)c(C(C)(C)C)c2C(C)(C)C)C(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C39H43BrF2NO4PS/c1-36(2,3)33-27(15-20-32(34(33)37(4,5)6)39(41,42)48(45,46)47)23-38(29-16-18-31(49-7)19-17-29,21-11-14-26-12-9-8-10-13-26)35(44)28-22-30(40)25-43-24-28/h8-20,22,24-25H,21,23H2,1-7H3,(H2,45,46,47)
InChIKeyAAPVPQBWVUMXAQ-UHFFFAOYSA-N
XLogP10.85
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.72
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 85338471
[3-[(E)-2-benzoyl-2,5-diphenylpent-4-enyl]-2-bromophenyl]-(difluoromethyl)phosphinic acid
CID 173263922
[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 90951576
[[2-bromo-4-[1-[(E)-3-phenylprop-2-enyl]sulfanylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18342275
5-bromo-N-[(2S)-2-hydroxy-2-(4-phenylphenyl)propyl]pyridine-3-carboxamide
CID 99873716
N'-benzoyl-5-bromopyridine-3-carbohydrazide
CID 40613239
5-bromo-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]pyridine-3-carboxamide
CID 99873826
[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
CID 173246329
5-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
CID 61381313
5-bromo-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyridine-3-carboxamide
CID 90550702
4-[(Z)-3-(5-methylsulfanyl-2-phenylmethoxyphenyl)prop-1-enyl]benzoic acid
CID 70346049
5-bromo-N-(2-hydroxy-2-methylbutyl)pyridine-3-carboxamide
CID 65111151

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid (CID 70009292) is [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid is CSc1ccc(C(CC=Cc2ccccc2)(Cc2ccc(C(F)(F)P(=O)(O)O)c(C(C)(C)C)c2C(C)(C)C)C(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid?
The InChIKey is AAPVPQBWVUMXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BrF2NO4PS/c1-36(2,3)33-27(15-20-32(34(33)37(4,5)6)39(41,42)48(45,46)47)23-38(29-16-18-31(49-7)19-17-29,21-11-14-26-12-9-8-10-13-26)35(44)28-22-30(40)25-43-24-28/h8-20,22,24-25H,21,23H2,1-7H3,(H2,45,46,47).
What are the key properties of [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid has a molecular weight of 770.72 g/mol, XLogP of 10.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(5-bromopyridine-3-carbonyl)-2-(4-methylsulfanylphenyl)-5-phenylpent-4-enyl]-2,3-ditert-butylphenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 70009292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).