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

C19H16ClF3N4O5S — CID 122443473

IUPAC(2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=[S@@](c1cccnc1Cl)[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H16ClF3N4O5S/c20-18-13(2-1-3-24-18)33(31)19-17(30)15(16(29)12(7-28)32-19)27-6-11(25-26-27)8-4-9(21)14(23)10(22)5-8/h1-6,12,15-17,19,28-30H,7H2/t12-,15+,16+,17-,19-,33+/m1/s1
InChIKeyNTISUQLXUXAUOZ-NKKGVJCDSA-N
MW504.87 g/mol
LogP1.20
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122443473) has the molecular formula C19H16ClF3N4O5S and a molecular weight of 504.87 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-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-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122443473
Molecular FormulaC19H16ClF3N4O5S
Molecular Weight504.87 g/mol
Exact Mass504.05
IUPAC Name(2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=[S@@](c1cccnc1Cl)[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H16ClF3N4O5S/c20-18-13(2-1-3-24-18)33(31)19-17(30)15(16(29)12(7-28)32-19)27-6-11(25-26-27)8-4-9(21)14(23)10(22)5-8/h1-6,12,15-17,19,28-30H,7H2/t12-,15+,16+,17-,19-,33+/m1/s1
InChIKeyNTISUQLXUXAUOZ-NKKGVJCDSA-N
XLogP1.20
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.87
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-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-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122443473) is (2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-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-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-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-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is O=[S@@](c1cccnc1Cl)[C@H]1O[C@H](CO)[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-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is NTISUQLXUXAUOZ-NKKGVJCDSA-N. The full InChI is InChI=1S/C19H16ClF3N4O5S/c20-18-13(2-1-3-24-18)33(31)19-17(30)15(16(29)12(7-28)32-19)27-6-11(25-26-27)8-4-9(21)14(23)10(22)5-8/h1-6,12,15-17,19,28-30H,7H2/t12-,15+,16+,17-,19-,33+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 504.87 g/mol, XLogP of 1.20, 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-[(S)-(2-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122443473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).