(3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C22H23BrF3N5O4S — CID 166047606

About (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 166047606) has the molecular formula C22H23BrF3N5O4S and a molecular weight of 590.42 g/mol. Its IUPAC name is (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 166047606
• Molecular Formula: C22H23BrF3N5O4S
• Molecular Weight: 590.42 g/mol
• Exact Mass: 589.06
• IUPAC Name: (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CNCCO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1cncc(Br)c1
• InChI: InChI=1S/C22H23BrF3N5O4S/c1-27-2-3-34-21-19(31-9-16(29-30-31)11-4-14(24)18(26)15(25)5-11)20(33)17(10-32)35-22(21)36-13-6-12(23)7-28-8-13/h4-9,17,19-22,27,32-33H,2-3,10H2,1H3/t17?,19?,20-,21-,22+/m0/s1
• InChIKey: WMMMTXDUFMLPSV-JYACULSFSA-N
• XLogP: 2.54
• TPSA: 114.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.42
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 166047606) is (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CNCCO[C@H]1C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1cncc(Br)c1.

What is the InChIKey of (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is WMMMTXDUFMLPSV-JYACULSFSA-N. The full InChI is InChI=1S/C22H23BrF3N5O4S/c1-27-2-3-34-21-19(31-9-16(29-30-31)11-4-14(24)18(26)15(25)5-11)20(33)17(10-32)35-22(21)36-13-6-12(23)7-28-8-13/h4-9,17,19-22,27,32-33H,2-3,10H2,1H3/t17?,19?,20-,21-,22+/m0/s1.

What are the key properties of (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 590.42 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-[2-(methylamino)ethoxy]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 166047606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).