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

C19H16ClF3N4O5S — CID 155903586

IUPAC(2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(c1cncc(Cl)c1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C19H16ClF3N4O5S/c20-9-3-10(5-24-4-9)33(31)19-18(30)16(17(29)14(7-28)32-19)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-,33?/m0/s1
InChIKeyXLMVTQFTPDGJFJ-JPFFBCLOSA-N
MW504.87 g/mol
LogP1.20
Rot. Bonds5

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

(2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 155903586) has the molecular formula C19H16ClF3N4O5S and a molecular weight of 504.87 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID155903586
Molecular FormulaC19H16ClF3N4O5S
Molecular Weight504.87 g/mol
Exact Mass504.05
IUPAC Name(2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESO=S(c1cncc(Cl)c1)[C@@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C19H16ClF3N4O5S/c20-9-3-10(5-24-4-9)33(31)19-18(30)16(17(29)14(7-28)32-19)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-,33?/m0/s1
InChIKeyXLMVTQFTPDGJFJ-JPFFBCLOSA-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': 'halogenated_ring_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Selvigaltin
CID 122443488
(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
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)-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
CID 155797788
(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
CID 155797808
US10774102, Example 28
CID 122467992
US10774102, Example 27
CID 122467994
US10774102, Example 47
CID 122467996
US10774102, Example 44
CID 122467998
US10774102, Example 37
CID 122468000
US10774102, Example 43
CID 122468002

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 155903586) is (2S,4S,5R)-2-[(5-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 (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is O=S(c1cncc(Cl)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 (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is XLMVTQFTPDGJFJ-JPFFBCLOSA-N. The full InChI is InChI=1S/C19H16ClF3N4O5S/c20-9-3-10(5-24-4-9)33(31)19-18(30)16(17(29)14(7-28)32-19)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-,33?/m0/s1.
What are the key properties of (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,4S,5R)-2-[(5-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 (2S,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfinyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 155903586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).