(3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C₂₅H₂₅ClF₃N₅O₄S — CID 162699942

About (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 162699942) has the molecular formula C₂₅H₂₅ClF₃N₅O₄S and a molecular weight of 584.02 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 162699942
• Molecular Formula: C₂₅H₂₅ClF₃N₅O₄S
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.13
• IUPAC Name: (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: COC1[C@@H](Sc2cc(Cl)cnc2C2=CCNCC2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C25H25ClF3N5O4S/c1-37-24-22(34-10-17(32-33-34)13-6-15(27)20(29)16(28)7-13)23(36)18(11-35)38-25(24)39-19-8-14(26)9-31-21(19)12-2-4-30-5-3-12/h2,6-10,18,22-25,30,35-36H,3-5,11H2,1H3/t18?,22-,23-,24?,25+/m0/s1
• InChIKey: QPXZBCNKACDBBF-KSLUKMBASA-N
• XLogP: 3.21
• TPSA: 114.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 162699942) is (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COC1[C@@H](Sc2cc(Cl)cnc2C2=CCNCC2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is QPXZBCNKACDBBF-KSLUKMBASA-N. The full InChI is InChI=1S/C25H25ClF3N5O4S/c1-37-24-22(34-10-17(32-33-34)13-6-15(27)20(29)16(28)7-13)23(36)18(11-35)38-25(24)39-19-8-14(26)9-31-21(19)12-2-4-30-5-3-12/h2,6-10,18,22-25,30,35-36H,3-5,11H2,1H3/t18?,22-,23-,24?,25+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 584.02 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 162699942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162699942 — identifiers, structure, computed properties (public domain)

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