(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

C33H31FNO5P — CID 15099603

IUPAC(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)(O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C33H31FNO5P/c1-22(2)33-29(16-17-41(39,40)21-27(36)19-32(37)38)30(24-12-14-26(34)15-13-24)20-31(35-33)28-11-7-6-10-25(28)18-23-8-4-3-5-9-23/h3-15,20,22,27,36H,18-19,21H2,1-2H3,(H,37,38)(H,39,40)/t27-/m0/s1
InChIKeyMZCCCOJEXATGJT-MHZLTWQESA-N
MW571.59 g/mol
LogP6.68
Rot. Bonds9

About (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid

(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (PubChem CID 15099603) has the molecular formula C33H31FNO5P and a molecular weight of 571.59 g/mol. Its IUPAC name is (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
PubChem CID15099603
Molecular FormulaC33H31FNO5P
Molecular Weight571.59 g/mol
Exact Mass571.19
IUPAC Name(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
SMILESCC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)(O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C33H31FNO5P/c1-22(2)33-29(16-17-41(39,40)21-27(36)19-32(37)38)30(24-12-14-26(34)15-13-24)20-31(35-33)28-11-7-6-10-25(28)18-23-8-4-3-5-9-23/h3-15,20,22,27,36H,18-19,21H2,1-2H3,(H,37,38)(H,39,40)/t27-/m0/s1
InChIKeyMZCCCOJEXATGJT-MHZLTWQESA-N
XLogP6.68
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic 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-[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 21471328
(3S)-4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 67735760
4-[2-[6-(1,3-benzodioxol-4-yl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-methoxyphosphoryl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 21471499
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735676
[4-[2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethynoxy]-2-hydroxy-4-oxobutyl]-hydroxy-oxophosphanium
CID 67714818
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
(3S)-4-[2-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 15177246
(3S)-4-[2-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]ethynyl-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 54035229
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735797
[1-[6-benzhydryl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]-3-carboxy-4-hydroxypent-1-yn-3-yl]-hydroxy-oxophosphanium
CID 67714580
(3R,5S)-7-[2,4-bis(4-fluorophenyl)-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-ynoic acid
CID 22842455
(3R,5R)-7-[2-(4-fluorophenyl)-4-[[3-(2-fluorophenyl)phenyl]methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid
CID 24901664

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid (CID 15099603) is (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is CC(C)c1nc(-c2ccccc2Cc2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)(O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
The InChIKey is MZCCCOJEXATGJT-MHZLTWQESA-N. The full InChI is InChI=1S/C33H31FNO5P/c1-22(2)33-29(16-17-41(39,40)21-27(36)19-32(37)38)30(24-12-14-26(34)15-13-24)20-31(35-33)28-11-7-6-10-25(28)18-23-8-4-3-5-9-23/h3-15,20,22,27,36H,18-19,21H2,1-2H3,(H,37,38)(H,39,40)/t27-/m0/s1.
What are the key properties of (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid?
(3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid has a molecular weight of 571.59 g/mol, XLogP of 6.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[6-(2-benzylphenyl)-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethynyl-hydroxyphosphoryl]-3-hydroxybutanoic acid is sourced from PubChem (CID 15099603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).