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

C23H19BrF3N5O4S2 — CID 162493214

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 162493214) has the molecular formula C23H19BrF3N5O4S2 and a molecular weight of 630.47 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 162493214
• Molecular Formula: C23H19BrF3N5O4S2
• Molecular Weight: 630.47 g/mol
• Exact Mass: 629.00
• IUPAC Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: OCC1O[C@H](Sc2cncc(Br)c2)C(OCc2nccs2)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C23H19BrF3N5O4S2/c24-12-5-13(7-28-6-12)38-23-22(35-10-18-29-1-2-37-18)20(21(34)17(9-33)36-23)32-8-16(30-31-32)11-3-14(25)19(27)15(26)4-11/h1-8,17,20-23,33-34H,9-10H2/t17?,20-,21-,22?,23+/m0/s1
• InChIKey: ICSGCEAKMVJGOX-MTTUEESVSA-N
• XLogP: 3.97
• TPSA: 115.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 162493214) is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-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-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1O[C@H](Sc2cncc(Br)c2)C(OCc2nccs2)[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-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is ICSGCEAKMVJGOX-MTTUEESVSA-N. The full InChI is InChI=1S/C23H19BrF3N5O4S2/c24-12-5-13(7-28-6-12)38-23-22(35-10-18-29-1-2-37-18)20(21(34)17(9-33)36-23)32-8-16(30-31-32)11-3-14(25)19(27)15(26)4-11/h1-8,17,20-23,33-34H,9-10H2/t17?,20-,21-,22?,23+/m0/s1.

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 630.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-(1,3-thiazol-2-ylmethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 162493214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).