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

C23H20F3N3O4S — CID 164941030

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

(3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol (PubChem CID 164941030) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
• PubChem CID: 164941030
• Molecular Formula: C23H20F3N3O4S
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.11
• IUPAC Name: (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
• SMILES: C#Cc1cncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2OC)c1
• InChI: InChI=1S/C23H20F3N3O4S/c1-3-12-4-15(9-27-7-12)34-23-22(32-2)20(21(31)18(11-30)33-23)29-10-14(8-28-29)13-5-16(24)19(26)17(25)6-13/h1,4-10,18,20-23,30-31H,11H2,2H3/t18?,20-,21-,22?,23+/m0/s1
• InChIKey: XSEBUXDCVYCNIK-JTFFECAXSA-N
• XLogP: 2.77
• TPSA: 89.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol (CID 164941030) is (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol is C#Cc1cncc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2OC)c1.

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

The InChIKey is XSEBUXDCVYCNIK-JTFFECAXSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-3-12-4-15(9-27-7-12)34-23-22(32-2)20(21(31)18(11-30)33-23)29-10-14(8-28-29)13-5-16(24)19(26)17(25)6-13/h1,4-10,18,20-23,30-31H,11H2,2H3/t18?,20-,21-,22?,23+/m0/s1.

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

(3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol has a molecular weight of 491.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol is sourced from PubChem (CID 164941030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).