[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate

C36H35F2N6O3S+ — CID 70116058

IUPAC[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)ccc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C36H35F2N6O3S/c1-22-13-26(14-23(2)33(22)47-35(45)31-5-4-12-40-31)17-43-20-41-44(21-43)19-36(46,29-15-28(37)10-11-30(29)38)24(3)34-42-32(18-48-34)27-8-6-25(16-39)7-9-27/h6-11,13-15,18,20-21,24,31,40,46H,4-5,12,17,19H2,1-3H3/q+1/t24-,31-,36+/m0/s1
InChIKeyRMZINNLBISTRJS-YLOQYSGWSA-N
MW669.78 g/mol
LogP5.46
Rot. Bonds10

About [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate

[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 70116058) has the molecular formula C36H35F2N6O3S+ and a molecular weight of 669.78 g/mol. Its IUPAC name is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID70116058
Molecular FormulaC36H35F2N6O3S+
Molecular Weight669.78 g/mol
Exact Mass669.25
IUPAC Name[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)ccc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C36H35F2N6O3S/c1-22-13-26(14-23(2)33(22)47-35(45)31-5-4-12-40-31)17-43-20-41-44(21-43)19-36(46,29-15-28(37)10-11-30(29)38)24(3)34-42-32(18-48-34)27-8-6-25(16-39)7-9-27/h6-11,13-15,18,20-21,24,31,40,46H,4-5,12,17,19H2,1-3H3/q+1/t24-,31-,36+/m0/s1
InChIKeyRMZINNLBISTRJS-YLOQYSGWSA-N
XLogP5.46
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate (CID 70116058) is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate is Cc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)ccc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is RMZINNLBISTRJS-YLOQYSGWSA-N. The full InChI is InChI=1S/C36H35F2N6O3S/c1-22-13-26(14-23(2)33(22)47-35(45)31-5-4-12-40-31)17-43-20-41-44(21-43)19-36(46,29-15-28(37)10-11-30(29)38)24(3)34-42-32(18-48-34)27-8-6-25(16-39)7-9-27/h6-11,13-15,18,20-21,24,31,40,46H,4-5,12,17,19H2,1-3H3/q+1/t24-,31-,36+/m0/s1.
What are the key properties of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate?
[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 669.78 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 70116058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).