[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide

C36H34BrF3N6O3S — CID 70113550

About [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide

[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide (PubChem CID 70113550) has the molecular formula C36H34BrF3N6O3S and a molecular weight of 767.67 g/mol. Its IUPAC name is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide.

Molecular Properties

• Compound Name: [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide
• PubChem CID: 70113550
• Molecular Formula: C36H34BrF3N6O3S
• Molecular Weight: 767.67 g/mol
• Exact Mass: 766.15
• IUPAC Name: [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide
• SMILES: Cc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)C1CCCN1.[Br-]
• InChI: InChI=1S/C36H34F3N6O3S.BrH/c1-21-11-25(12-22(2)33(21)48-35(46)31-5-4-10-41-31)16-44-19-42-45(20-44)18-36(47,27-13-29(38)30(39)14-28(27)37)23(3)34-43-32(17-49-34)26-8-6-24(15-40)7-9-26;/h6-9,11-14,17,19-20,23,31,41,47H,4-5,10,16,18H2,1-3H3;1H/q+1;/p-1/t23-,31?,36+;/m0./s1
• InChIKey: CCFRMNXQWNNSJH-NEVPGTPZSA-M
• XLogP: 2.60
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.67
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide?

The IUPAC name of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide (CID 70113550) is [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide.

What is the SMILES notation for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide?

The canonical SMILES for [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide is Cc1cc(C[n+]2cnn(C[C@](O)(c3cc(F)c(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)C1CCCN1.[Br-].

What is the InChIKey of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide?

The InChIKey is CCFRMNXQWNNSJH-NEVPGTPZSA-M. The full InChI is InChI=1S/C36H34F3N6O3S.BrH/c1-21-11-25(12-22(2)33(21)48-35(46)31-5-4-10-41-31)16-44-19-42-45(20-44)18-36(47,27-13-29(38)30(39)14-28(27)37)23(3)34-43-32(17-49-34)26-8-6-24(15-40)7-9-26;/h6-9,11-14,17,19-20,23,31,41,47H,4-5,10,16,18H2,1-3H3;1H/q+1;/p-1/t23-,31?,36+;/m0./s1.

What are the key properties of [4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide?

[4-[[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide has a molecular weight of 767.67 g/mol, XLogP of 2.60, 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-hydroxy-2-(2,4,5-trifluorophenyl)butyl]-1,2,4-triazol-4-ium-4-yl]methyl]-2,6-dimethylphenyl] pyrrolidine-2-carboxylate bromide is sourced from PubChem (CID 70113550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).