(2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C19H16BrF3N4O5S — CID 166596523

About (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 166596523) has the molecular formula C19H16BrF3N4O5S and a molecular weight of 549.33 g/mol. Its IUPAC name is (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 166596523
• Molecular Formula: C19H16BrF3N4O5S
• Molecular Weight: 549.33 g/mol
• Exact Mass: 548.00
• IUPAC Name: (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: O=S(c1cncc(Br)c1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1O
• InChI: InChI=1S/C19H16BrF3N4O5S/c20-9-3-10(5-24-4-9)33(31)19-18(30)16(17(29)14(7-28)32-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14?,16?,17-,18-,19-,33?/m0/s1
• InChIKey: BYBHWVGAPRLXBC-WRYKUIFESA-N
• XLogP: 1.31
• TPSA: 130.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.33
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 166596523) is (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is O=S(c1cncc(Br)c1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H]1O.

What is the InChIKey of (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is BYBHWVGAPRLXBC-WRYKUIFESA-N. The full InChI is InChI=1S/C19H16BrF3N4O5S/c20-9-3-10(5-24-4-9)33(31)19-18(30)16(17(29)14(7-28)32-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14?,16?,17-,18-,19-,33?/m0/s1.

What are the key properties of (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 549.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R)-2-[(5-bromo-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 166596523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).