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

C19H16ClF3N4O4S — CID 139581442

IUPAC(2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2cc(Cl)ccn2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H16ClF3N4O4S/c20-9-1-2-24-14(5-9)32-19-18(30)16(17(29)13(7-28)31-19)27-6-12(25-26-27)8-3-10(21)15(23)11(22)4-8/h1-6,13,16-19,28-30H,7H2/t13-,16+,17+,18-,19-/m1/s1
InChIKeyPQSOKCUAMAYMEO-CAEUUNHDSA-N
MW488.88 g/mol
LogP2.18
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 139581442) has the molecular formula C19H16ClF3N4O4S and a molecular weight of 488.88 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID139581442
Molecular FormulaC19H16ClF3N4O4S
Molecular Weight488.88 g/mol
Exact Mass488.05
IUPAC Name(2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2cc(Cl)ccn2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H16ClF3N4O4S/c20-9-1-2-24-14(5-9)32-19-18(30)16(17(29)13(7-28)31-19)27-6-12(25-26-27)8-3-10(21)15(23)11(22)4-8/h1-6,13,16-19,28-30H,7H2/t13-,16+,17+,18-,19-/m1/s1
InChIKeyPQSOKCUAMAYMEO-CAEUUNHDSA-N
XLogP2.18
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-[(4-chloro-2-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

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(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443390
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624423
(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
2-chloro-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122443352
(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
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyrazin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797784
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
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(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
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(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
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US10800804, Example SX
CID 140820580

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 139581442) is (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@H](Sc2cc(Cl)ccn2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is PQSOKCUAMAYMEO-CAEUUNHDSA-N. The full InChI is InChI=1S/C19H16ClF3N4O4S/c20-9-1-2-24-14(5-9)32-19-18(30)16(17(29)13(7-28)31-19)27-6-12(25-26-27)8-3-10(21)15(23)11(22)4-8/h1-6,13,16-19,28-30H,7H2/t13-,16+,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 488.88 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 139581442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).