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

C21H20BrF3N4O4S — CID 162700049

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 162700049) has the molecular formula C21H20BrF3N4O4S and a molecular weight of 561.38 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 162700049
• Molecular Formula: C21H20BrF3N4O4S
• Molecular Weight: 561.38 g/mol
• Exact Mass: 560.03
• IUPAC Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CCOC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C21H20BrF3N4O4S/c1-2-32-20-18(29-8-15(27-28-29)10-3-13(23)17(25)14(24)4-10)19(31)16(9-30)33-21(20)34-12-5-11(22)6-26-7-12/h3-8,16,18-21,30-31H,2,9H2,1H3/t16?,18-,19-,20?,21+/m0/s1
• InChIKey: VYWKJBWMMIDMRX-BVPMPBNFSA-N
• XLogP: 3.34
• TPSA: 102.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.38
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
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 (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 162700049) is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CCOC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

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

The InChIKey is VYWKJBWMMIDMRX-BVPMPBNFSA-N. The full InChI is InChI=1S/C21H20BrF3N4O4S/c1-2-32-20-18(29-8-15(27-28-29)10-3-13(23)17(25)14(24)4-10)19(31)16(9-30)33-21(20)34-12-5-11(22)6-26-7-12/h3-8,16,18-21,30-31H,2,9H2,1H3/t16?,18-,19-,20?,21+/m0/s1.

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 561.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 162700049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).