1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide

C32H30F2IN7O4S — CID 175673820

About 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide

1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide (PubChem CID 175673820) has the molecular formula C32H30F2IN7O4S and a molecular weight of 773.60 g/mol. Its IUPAC name is 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide.

Molecular Properties

• Compound Name: 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide
• PubChem CID: 175673820
• Molecular Formula: C32H30F2IN7O4S
• Molecular Weight: 773.60 g/mol
• Exact Mass: 773.11
• IUPAC Name: 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide
• SMILES: CC(OC(=O)N(C)c1ncccc1CO)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.[I-]
• InChI: InChI=1S/C32H30F2N7O4S.HI/c1-20(30-38-28(16-46-30)23-8-6-22(14-35)7-9-23)32(44,26-13-25(33)10-11-27(26)34)17-41-19-40(18-37-41)21(2)45-31(43)39(3)29-24(15-42)5-4-12-36-29;/h4-13,16,18-21,42,44H,15,17H2,1-3H3;1H/q+1;/p-1/t20-,21?,32+;/m0./s1
• InChIKey: LVHYVTGAGYOSHJ-WJVMXJECSA-M
• XLogP: 1.82
• TPSA: 141.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.60
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide?

The IUPAC name of 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide (CID 175673820) is 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide.

What is the SMILES notation for 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide?

The canonical SMILES for 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide is CC(OC(=O)N(C)c1ncccc1CO)[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.[I-].

What is the InChIKey of 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide?

The InChIKey is LVHYVTGAGYOSHJ-WJVMXJECSA-M. The full InChI is InChI=1S/C32H30F2N7O4S.HI/c1-20(30-38-28(16-46-30)23-8-6-22(14-35)7-9-23)32(44,26-13-25(33)10-11-27(26)34)17-41-19-40(18-37-41)21(2)45-31(43)39(3)29-24(15-42)5-4-12-36-29;/h4-13,16,18-21,42,44H,15,17H2,1-3H3;1H/q+1;/p-1/t20-,21?,32+;/m0./s1.

What are the key properties of 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide?

1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide has a molecular weight of 773.60 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]ethyl N-[3-(hydroxymethyl)-2-pyridinyl]-N-methylcarbamate iodide is sourced from PubChem (CID 175673820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).