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

C19H16BrF3N4O6S — CID 122468017

IUPAC(2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(=O)(c1cncc(Br)c1)[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C19H16BrF3N4O6S/c20-9-3-10(5-24-4-9)34(31,32)19-18(30)16(17(29)14(7-28)33-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14?,16-,17-,18?,19+/m0/s1
InChIKeyQENIUGSIIVERBB-FLYLVDQASA-N
MW565.32 g/mol
LogP0.97
Rot. Bonds5

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

(2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468017) has the molecular formula C19H16BrF3N4O6S and a molecular weight of 565.32 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468017
Molecular FormulaC19H16BrF3N4O6S
Molecular Weight565.32 g/mol
Exact Mass563.99
IUPAC Name(2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(=O)(c1cncc(Br)c1)[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C19H16BrF3N4O6S/c20-9-3-10(5-24-4-9)34(31,32)19-18(30)16(17(29)14(7-28)33-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14?,16-,17-,18?,19+/m0/s1
InChIKeyQENIUGSIIVERBB-FLYLVDQASA-N
XLogP0.97
TPSA147.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 122443488
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 15
CID 122468015
US10774102, Example 101
CID 122468016
US10774102, Example 100
CID 122468019
US10774102, Example 93
CID 122468020
US10774102, Example 87
CID 122468049
US10774102, Example 104
CID 122468054

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468017) is (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is O=S(=O)(c1cncc(Br)c1)[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is QENIUGSIIVERBB-FLYLVDQASA-N. The full InChI is InChI=1S/C19H16BrF3N4O6S/c20-9-3-10(5-24-4-9)34(31,32)19-18(30)16(17(29)14(7-28)33-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14?,16-,17-,18?,19+/m0/s1.
What are the key properties of (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 565.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[(5-bromo-3-pyridinyl)sulfonyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).