2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid

C21H18BrF3N4O6S — CID 166881698

About 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid

2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid (PubChem CID 166881698) has the molecular formula C21H18BrF3N4O6S and a molecular weight of 591.36 g/mol. Its IUPAC name is 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid
• PubChem CID: 166881698
• Molecular Formula: C21H18BrF3N4O6S
• Molecular Weight: 591.36 g/mol
• Exact Mass: 590.01
• IUPAC Name: 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid
• SMILES: O=C(O)COC1C(Sc2cncc(Br)c2)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C21H18BrF3N4O6S/c22-10-3-11(5-26-4-10)36-21-20(34-8-16(31)32)18(19(33)15(7-30)35-21)29-6-14(27-28-29)9-1-12(23)17(25)13(24)2-9/h1-6,15,18-21,30,33H,7-8H2,(H,31,32)
• InChIKey: OFUJNUCRCDGBIJ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 139.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.36
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid?

The IUPAC name of 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid (CID 166881698) is 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid?

The canonical SMILES for 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid is O=C(O)COC1C(Sc2cncc(Br)c2)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid?

The InChIKey is OFUJNUCRCDGBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4O6S/c22-10-3-11(5-26-4-10)36-21-20(34-8-16(31)32)18(19(33)15(7-30)35-21)29-6-14(27-28-29)9-1-12(23)17(25)13(24)2-9/h1-6,15,18-21,30,33H,7-8H2,(H,31,32).

What are the key properties of 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid?

2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid has a molecular weight of 591.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-bromo-3-pyridinyl)sulfanyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 166881698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).