(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C20H18BrClF2N4O4S — CID 162699928

About (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 162699928) has the molecular formula C20H18BrClF2N4O4S and a molecular weight of 563.81 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• PubChem CID: 162699928
• Molecular Formula: C20H18BrClF2N4O4S
• Molecular Weight: 563.81 g/mol
• Exact Mass: 561.99
• IUPAC Name: (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
• SMILES: COC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(Cl)c(F)c2)nn1
• InChI: InChI=1S/C20H18BrClF2N4O4S/c1-31-19-17(28-7-14(26-27-28)9-2-12(23)16(22)13(24)3-9)18(30)15(8-29)32-20(19)33-11-4-10(21)5-25-6-11/h2-7,15,17-20,29-30H,8H2,1H3/t15?,17-,18-,19?,20+/m0/s1
• InChIKey: GWTMYHFSPUVAEC-LOVNCYQGSA-N
• XLogP: 3.46
• TPSA: 102.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	3.46
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]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 162699928) is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

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

The canonical SMILES for (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(Cl)c(F)c2)nn1.

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

The InChIKey is GWTMYHFSPUVAEC-LOVNCYQGSA-N. The full InChI is InChI=1S/C20H18BrClF2N4O4S/c1-31-19-17(28-7-14(26-27-28)9-2-12(23)16(22)13(24)3-9)18(30)15(8-29)32-20(19)33-11-4-10(21)5-25-6-11/h2-7,15,17-20,29-30H,8H2,1H3/t15?,17-,18-,19?,20+/m0/s1.

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 563.81 g/mol, XLogP of 3.46, 6 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]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 162699928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).