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

C22H19BrF6N4O5S — CID 162700138

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 162700138) has the molecular formula C22H19BrF6N4O5S and a molecular weight of 645.38 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-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]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 162700138
• Molecular Formula: C22H19BrF6N4O5S
• Molecular Weight: 645.38 g/mol
• Exact Mass: 644.02
• IUPAC Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: OCC1O[C@H](Sc2cncc(Br)c2)C(OCC(O)C(F)(F)F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C22H19BrF6N4O5S/c23-10-3-11(5-30-4-10)39-21-20(37-8-16(35)22(27,28)29)18(19(36)15(7-34)38-21)33-6-14(31-32-33)9-1-12(24)17(26)13(25)2-9/h1-6,15-16,18-21,34-36H,7-8H2/t15?,16?,18-,19-,20?,21+/m0/s1
• InChIKey: PUVXVJVEYQVZLQ-JMCSHKTCSA-N
• XLogP: 3.24
• TPSA: 122.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.38
LogP ≤ 5	3.24
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 (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-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]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 162700138) is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-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]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-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]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1O[C@H](Sc2cncc(Br)c2)C(OCC(O)C(F)(F)F)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is PUVXVJVEYQVZLQ-JMCSHKTCSA-N. The full InChI is InChI=1S/C22H19BrF6N4O5S/c23-10-3-11(5-30-4-10)39-21-20(37-8-16(35)22(27,28)29)18(19(36)15(7-34)38-21)33-6-14(31-32-33)9-1-12(24)17(26)13(25)2-9/h1-6,15-16,18-21,34-36H,7-8H2/t15?,16?,18-,19-,20?,21+/m0/s1.

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 645.38 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(3,3,3-trifluoro-2-hydroxypropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 162700138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).