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

C22H22BrF3N4O4S — CID 162699891

IUPAC(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCC(C)OC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C22H22BrF3N4O4S/c1-10(2)33-21-19(30-8-16(28-29-30)11-3-14(24)18(26)15(25)4-11)20(32)17(9-31)34-22(21)35-13-5-12(23)6-27-7-13/h3-8,10,17,19-22,31-32H,9H2,1-2H3/t17?,19-,20-,21?,22+/m0/s1
InChIKeyOAHGEPGXWAFJHJ-YSZROVPYSA-N
MW575.41 g/mol
LogP3.72
Rot. Bonds7

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

(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 162699891) has the molecular formula C22H22BrF3N4O4S and a molecular weight of 575.41 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-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-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID162699891
Molecular FormulaC22H22BrF3N4O4S
Molecular Weight575.41 g/mol
Exact Mass574.05
IUPAC Name(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCC(C)OC1[C@@H](Sc2cncc(Br)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C22H22BrF3N4O4S/c1-10(2)33-21-19(30-8-16(28-29-30)11-3-14(24)18(26)15(25)4-11)20(32)17(9-31)34-22(21)35-13-5-12(23)6-27-7-13/h3-8,10,17,19-22,31-32H,9H2,1-2H3/t17?,19-,20-,21?,22+/m0/s1
InChIKeyOAHGEPGXWAFJHJ-YSZROVPYSA-N
XLogP3.72
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-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-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 162699891) is (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CC(C)OC1[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]-2-(hydroxymethyl)-5-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is OAHGEPGXWAFJHJ-YSZROVPYSA-N. The full InChI is InChI=1S/C22H22BrF3N4O4S/c1-10(2)33-21-19(30-8-16(28-29-30)11-3-14(24)18(26)15(25)4-11)20(32)17(9-31)34-22(21)35-13-5-12(23)6-27-7-13/h3-8,10,17,19-22,31-32H,9H2,1-2H3/t17?,19-,20-,21?,22+/m0/s1.
What are the key properties of (3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 575.41 g/mol, XLogP of 3.72, 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]-2-(hydroxymethyl)-5-propan-2-yloxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 162699891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).