(2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C20H15BrF6N4O4S — CID 155657420

IUPAC(2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cnc(C(F)(F)F)c(Br)c2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H15BrF6N4O4S/c21-9-3-8(4-28-18(9)20(25,26)27)36-19-17(34)15(16(33)13(6-32)35-19)31-5-12(29-30-31)7-1-10(22)14(24)11(23)2-7/h1-5,13,15-17,19,32-34H,6H2/t13?,15?,16-,17-,19+/m0/s1
InChIKeyQTJVBNJMWATIRF-WPVWRXFQSA-N
MW601.32 g/mol
LogP3.31
Rot. Bonds5

About (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 155657420) has the molecular formula C20H15BrF6N4O4S and a molecular weight of 601.32 g/mol. Its IUPAC name is (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID155657420
Molecular FormulaC20H15BrF6N4O4S
Molecular Weight601.32 g/mol
Exact Mass599.99
IUPAC Name(2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cnc(C(F)(F)F)c(Br)c2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H15BrF6N4O4S/c21-9-3-8(4-28-18(9)20(25,26)27)36-19-17(34)15(16(33)13(6-32)35-19)31-5-12(29-30-31)7-1-10(22)14(24)11(23)2-7/h1-5,13,15-17,19,32-34H,6H2/t13?,15?,16-,17-,19+/m0/s1
InChIKeyQTJVBNJMWATIRF-WPVWRXFQSA-N
XLogP3.31
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.32
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

Selvigaltin
CID 122443488
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994
US10774102, Example 44
CID 122467998
US10774102, Example 39
CID 122468001
US10774102, Example 43
CID 122468002
US10774102, Example 64
CID 122468007
US10774102, Example 66
CID 122468011
US10774102, Example 15
CID 122468015

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 155657420) is (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cnc(C(F)(F)F)c(Br)c2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is QTJVBNJMWATIRF-WPVWRXFQSA-N. The full InChI is InChI=1S/C20H15BrF6N4O4S/c21-9-3-8(4-28-18(9)20(25,26)27)36-19-17(34)15(16(33)13(6-32)35-19)31-5-12(29-30-31)7-1-10(22)14(24)11(23)2-7/h1-5,13,15-17,19,32-34H,6H2/t13?,15?,16-,17-,19+/m0/s1.
What are the key properties of (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 601.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 155657420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).