[2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride

C37H39ClF2IN7O7S — CID 10284559

About [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride

[2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride (PubChem CID 10284559) has the molecular formula C37H39ClF2IN7O7S and a molecular weight of 926.18 g/mol. Its IUPAC name is [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride.

Molecular Properties

• Compound Name: [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride
• PubChem CID: 10284559
• Molecular Formula: C37H39ClF2IN7O7S
• Molecular Weight: 926.18 g/mol
• Exact Mass: 925.13
• IUPAC Name: [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride
• SMILES: CNCC(=O)OCc1cc(OC)c(OC)cc1N(C)C(=O)OC[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[I-]
• InChI: InChI=1S/C37H38F2N7O7S.ClH.HI/c1-23(35-43-30(18-54-35)25-8-6-24(15-40)7-9-25)37(49,28-13-27(38)10-11-29(28)39)19-46-21-45(20-42-46)22-53-36(48)44(3)31-14-33(51-5)32(50-4)12-26(31)17-52-34(47)16-41-2;;/h6-14,18,20-21,23,41,49H,16-17,19,22H2,1-5H3;2*1H/q+1;;/p-1
• InChIKey: PBVNZEWSYMNEFV-UHFFFAOYSA-M
• XLogP: 2.07
• TPSA: 164.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.18
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride?

The IUPAC name of [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride (CID 10284559) is [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride.

What is the SMILES notation for [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride?

The canonical SMILES for [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride is CNCC(=O)OCc1cc(OC)c(OC)cc1N(C)C(=O)OC[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1.Cl.[I-].

What is the InChIKey of [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride?

The InChIKey is PBVNZEWSYMNEFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H38F2N7O7S.ClH.HI/c1-23(35-43-30(18-54-35)25-8-6-24(15-40)7-9-25)37(49,28-13-27(38)10-11-29(28)39)19-46-21-45(20-42-46)22-53-36(48)44(3)31-14-33(51-5)32(50-4)12-26(31)17-52-34(47)16-41-2;;/h6-14,18,20-21,23,41,49H,16-17,19,22H2,1-5H3;2*1H/q+1;;/p-1.

What are the key properties of [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride?

[2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride has a molecular weight of 926.18 g/mol, XLogP of 2.07, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]methoxycarbonyl-methylamino]-4,5-dimethoxyphenyl]methyl 2-(methylamino)acetate;iodide;hydrochloride is sourced from PubChem (CID 10284559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).