[4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate

C36H38F2N6O3S — CID 142626621

About [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate

[4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 142626621) has the molecular formula C36H38F2N6O3S and a molecular weight of 672.80 g/mol. Its IUPAC name is [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 142626621
• Molecular Formula: C36H38F2N6O3S
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.27
• IUPAC Name: [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate
• SMILES: Cc1cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)C2)cc(C)c1OC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C36H38F2N6O3S/c1-21(2)32(40)35(45)47-33-22(3)12-26(13-23(33)4)16-43-19-41-44(20-43)18-36(46,29-11-10-28(37)14-30(29)38)24(5)34-42-31(17-48-34)27-8-6-25(15-39)7-9-27/h6-14,17,19,21,24,32,46H,16,18,20,40H2,1-5H3/t24-,32-,36+/m0/s1
• InChIKey: GRIXFPJUFCXRFL-WRGRQLSNSA-N
• XLogP: 6.18
• TPSA: 128.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate (CID 142626621) is [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate is Cc1cc(CN2C=NN(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)C2)cc(C)c1OC(=O)[C@@H](N)C(C)C.

What is the InChIKey of [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is GRIXFPJUFCXRFL-WRGRQLSNSA-N. The full InChI is InChI=1S/C36H38F2N6O3S/c1-21(2)32(40)35(45)47-33-22(3)12-26(13-23(33)4)16-43-19-41-44(20-43)18-36(46,29-11-10-28(37)14-30(29)38)24(5)34-42-31(17-48-34)27-8-6-25(15-39)7-9-27/h6-14,17,19,21,24,32,46H,16,18,20,40H2,1-5H3/t24-,32-,36+/m0/s1.

What are the key properties of [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate?

[4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 672.80 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-3H-1,2,4-triazol-4-yl]methyl]-2,6-dimethylphenyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 142626621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).